NAV

3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Identification

Generic Name
3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
DrugBank Accession Number
DB04271
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.1931
Monoisotopic: 168.089877638
Chemical Formula
C8H12N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UcAMP-specific 3',5'-cyclic phosphodiesterase 4DNot AvailableHumans
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 pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Pyrazole carboxylic acids and derivatives
Alternative Parents
Vinylogous amides / Heteroaromatic compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SS3UNU86DP
CAS number
Not Available
InChI Key
BCKARVLFIJPHQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
IUPAC Name
ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
SMILES
CCOC(=O)C1=C(C)NN=C1C

References

General References
Not Available
PubChem Compound
215436
PubChem Substance
46506928
ChemSpider
186783
BindingDB
14779
ChEMBL
CHEMBL506972
ZINC
ZINC000000109930
PDBe Ligand
DEE
PDB Entries
1y2b

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility37.6 mg/mLALOGPS
logP1.3ALOGPS
logP0.97Chemaxon
logS-0.65ALOGPS
pKa (Strongest Acidic)9.11Chemaxon
pKa (Strongest Basic)3.02Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.98 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.26 m3·mol-1Chemaxon
Polarizability17.8 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9897
Caco-2 permeable+0.5369
P-glycoprotein substrateNon-substrate0.8504
P-glycoprotein inhibitor INon-inhibitor0.7816
P-glycoprotein inhibitor IINon-inhibitor0.9732
Renal organic cation transporterNon-inhibitor0.8838
CYP450 2C9 substrateNon-substrate0.8641
CYP450 2D6 substrateNon-substrate0.8558
CYP450 3A4 substrateNon-substrate0.6562
CYP450 1A2 substrateInhibitor0.7075
CYP450 2C9 inhibitorNon-inhibitor0.6729
CYP450 2D6 inhibitorNon-inhibitor0.9142
CYP450 2C19 inhibitorNon-inhibitor0.5446
CYP450 3A4 inhibitorNon-inhibitor0.8108
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.747
Ames testNon AMES toxic0.7048
CarcinogenicityNon-carcinogens0.6462
BiodegradationNot ready biodegradable0.8865
Rat acute toxicity2.4413 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9741
hERG inhibition (predictor II)Non-inhibitor0.9546
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-MSsplash10-00fr-7900000000-7763b5feec0573b48fc1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-ddbfb648f720e8a3122a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-3900000000-6f1000f35c9cd10c15f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9400000000-87bbeb0a363197a2f155
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-9500000000-c2b60ca197f4bbe5bb7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9200000000-8da13b954bfa7de442ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-a0221da0da758c4179e8
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]-138.4384573
predicted
DarkChem Lite v0.1.0
[M-H]-134.61232
predicted
DeepCCS 1.0 (2019)
[M+H]+139.5241573
predicted
DarkChem Lite v0.1.0
[M+H]+138.03487
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.8769573
predicted
DarkChem Lite v0.1.0
[M+Na]+147.05888
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes.
Gene Name
PDE4D
Uniprot ID
Q08499
Uniprot Name
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Molecular Weight
91114.1 Da
References
  1. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52