NAV

4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

Identification

Generic Name
4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol
DrugBank Accession Number
DB03272
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 401.539
Monoisotopic: 399.92373062
Chemical Formula
C12H6BrClF4N2O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
2-halobenzoic acids / 4-halobenzoic acids / Halobenzoic acids / Benzoic acids / 1-carboxy-2-haloaromatic compounds / Benzoyl derivatives / Chlorobenzenes / Fluorobenzenes / Aryl bromides / Aryl chlorides
show 14 more
Substituents
1-carboxy-2-haloaromatic compound / 2-halobenzoic acid / 2-halobenzoic acid or derivatives / 4-halobenzoic acid / 4-halobenzoic acid or derivatives / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl bromide / Aryl chloride
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YNMHKERYELPEEF-UHFFFAOYSA-N
InChI
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
IUPAC Name
5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
SMILES
CN1N=C(C(Br)=C1C(F)(F)F)C1=CC(C(O)=O)=C(Cl)C=C1F

References

General References
Not Available
PubChem Compound
448564
PubChem Substance
46508843
ChemSpider
395323
PDBe Ligand
OMN
PDB Entries
1sez

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 Solubility0.0104 mg/mLALOGPS
logP4.21ALOGPS
logP4.41Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.11Chemaxon
pKa (Strongest Basic)0.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.12 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.48 m3·mol-1Chemaxon
Polarizability28.92 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9671
Caco-2 permeable+0.588
P-glycoprotein substrateNon-substrate0.8818
P-glycoprotein inhibitor INon-inhibitor0.9488
P-glycoprotein inhibitor IINon-inhibitor0.9684
Renal organic cation transporterNon-inhibitor0.8722
CYP450 2C9 substrateNon-substrate0.7354
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.5457
CYP450 1A2 substrateInhibitor0.6232
CYP450 2C9 inhibitorNon-inhibitor0.5457
CYP450 2D6 inhibitorNon-inhibitor0.9576
CYP450 2C19 inhibitorInhibitor0.694
CYP450 3A4 inhibitorNon-inhibitor0.9473
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7392
Ames testNon AMES toxic0.8165
CarcinogenicityNon-carcinogens0.7873
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5421 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9838
hERG inhibition (predictor II)Non-inhibitor0.9085
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-MSsplash10-001i-2009100000-b48bb3c184e24c124e65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0009600000-4a45746df71947d9a44c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0009000000-f85089c6e69aa61f09c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0005900000-c2f36c57d3803029fb27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0009000000-268b1c5fb5b1d47b5074
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0904000000-e8586debbd802caaabfa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0903000000-8b39e52048d422650c7a
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]-163.75394
predicted
DeepCCS 1.0 (2019)
[M+H]+166.11194
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.85458
predicted
DeepCCS 1.0 (2019)

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