NAV

4-Iodopyrazole

Identification

Generic Name
4-Iodopyrazole
DrugBank Accession Number
DB02721
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 193.9738
Monoisotopic: 193.934091526
Chemical Formula
C3H3IN2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHumans
UAlcohol dehydrogenase 1BNot AvailableHumans
UAlcohol dehydrogenase 1ANot AvailableHumans
UMycocyclosin synthaseNot AvailableMycobacterium tuberculosis
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional group.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Aryl halides
Sub Class
Aryl iodides
Direct Parent
Aryl iodides
Alternative Parents
Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoiodides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Aryl iodide / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organoiodide / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrazoles, organoiodine compound (CHEBI:45260)
Affected organisms
Not Available

Chemical Identifiers

UNII
F33UJD465Q
CAS number
3469-69-0
InChI Key
LLNQWPTUJJYTTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
IUPAC Name
4-iodo-1H-pyrazole
SMILES
IC1=CNN=C1

References

General References
Not Available
PubChem Compound
77022
PubChem Substance
46504835
ChemSpider
69468
ChEBI
45260
ZINC
ZINC000002046962
PDBe Ligand
PYZ
PDB Entries
1deh / 1hdy / 1hso / 1htb / 1ml7 / 1n4g / 1n92 / 5cw1 / 5cym / 6q3b …
show 5 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)108-110 °CPhysProp
logP1.70HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility11.8 mg/mLALOGPS
logP0.94ALOGPS
logP1.21Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.68Chemaxon
pKa (Strongest Basic)1.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area28.68 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.11 m3·mol-1Chemaxon
Polarizability11.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.982
Blood Brain Barrier+0.99
Caco-2 permeable+0.5626
P-glycoprotein substrateNon-substrate0.8808
P-glycoprotein inhibitor INon-inhibitor0.9624
P-glycoprotein inhibitor IINon-inhibitor0.988
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.9056
CYP450 2D6 substrateNon-substrate0.8671
CYP450 3A4 substrateNon-substrate0.7463
CYP450 1A2 substrateNon-inhibitor0.602
CYP450 2C9 inhibitorNon-inhibitor0.9151
CYP450 2D6 inhibitorNon-inhibitor0.9164
CYP450 2C19 inhibitorNon-inhibitor0.8262
CYP450 3A4 inhibitorNon-inhibitor0.6713
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6295
Ames testNon AMES toxic0.7275
CarcinogenicityNon-carcinogens0.7398
BiodegradationNot ready biodegradable0.9944
Rat acute toxicity2.1593 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9176
hERG inhibition (predictor II)Non-inhibitor0.9513
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-0900000000-106255aa828d96264a6d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-33bac9c36e9b246865ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0900000000-87bc7c82d630d446da49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0900000000-9f5a42fb749359bdf0c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-05dde6d72425fc06712b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0900000000-ce05dcd2cf07efeb12db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0900000000-a46c3fdfd888a142f37f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-126.59508
predicted
DeepCCS 1.0 (2019)
[M+H]+129.0657
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.12083
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Alcohol dehydrogenase 1B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1B
Uniprot ID
P00325
Uniprot Name
Alcohol dehydrogenase 1B
Molecular Weight
39854.21 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details3. Alcohol dehydrogenase 1A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1A
Uniprot ID
P07327
Uniprot Name
Alcohol dehydrogenase 1A
Molecular Weight
39858.37 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details4. Mycocyclosin synthase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes C-C bond formation between the carbons ortho to the phenolic hydroxyl of cyclo(L-tyr-L-tyr) (cYY) producing mycocyclosin. Can also use cyclo(L-Tyr-L-Phe) (cYF), cyclo(L-Tyr-L-Trp) (cYW) and cyclo(L-Tyr-L-3,4-dihydroxyphenylalanine) (cY-DOPA) as substrate.
Specific Function
Carbon monoxide binding
Gene Name
cyp121
Uniprot ID
P9WPP7
Uniprot Name
Mycocyclosin synthase
Molecular Weight
43255.455 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45