2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid

C12H7ClF4N2O2 — CID 10871001

IUPAC2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)cc1C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O2/c1-19-10(12(15,16)17)4-9(18-19)6-2-5(11(20)21)7(13)3-8(6)14/h2-4H,1H3,(H,20,21)
InChIKeyHQQFSYCAXAZRTJ-UHFFFAOYSA-N
MW322.65 g/mol
LogP3.60
Rot. Bonds2

About 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid

2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid (PubChem CID 10871001) has the molecular formula C12H7ClF4N2O2 and a molecular weight of 322.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
PubChem CID10871001
Molecular FormulaC12H7ClF4N2O2
Molecular Weight322.65 g/mol
Exact Mass322.01
IUPAC Name2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2F)cc1C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O2/c1-19-10(12(15,16)17)4-9(18-19)6-2-5(11(20)21)7(13)3-8(6)14/h2-4H,1H3,(H,20,21)
InChIKeyHQQFSYCAXAZRTJ-UHFFFAOYSA-N
XLogP3.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluazolate
CID 3083545
4-Bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
CID 448564
5-(4-Chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,4-dichlorobenzoic acid
CID 15030595
3-(3-Carboxy-4-chlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220193
2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15334490
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzoic acid, 1-methylethyl ester
CID 15334491
2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15671959
2,4-Dichloro-5-(5-difluoromethoxy-4-fluoro-1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 15672382
3-(4-chloro-2-fluoro-5-carbethoxyphenyl)-4-methyl-5-cyano-1-methyl-[1H]-pyrazole
CID 18326242
3-(4-chloro-2-fluoro-5-carboxyphenyl)-4-methyl-5-cyano-1-methyl-[1H]-pyrazole
CID 18326251
Methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
CID 20718576
Ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
CID 22625627

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid (CID 10871001) is 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is HQQFSYCAXAZRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O2/c1-19-10(12(15,16)17)4-9(18-19)6-2-5(11(20)21)7(13)3-8(6)14/h2-4H,1H3,(H,20,21).
What are the key properties of 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 322.65 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 10871001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).