4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

C13H9F4N3O3 — CID 75516525

IUPAC4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-4-6(12(22)23)2-3-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23)
InChIKeyFXRGYDAIUTUGJU-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.53
Rot. Bonds3

About 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 75516525) has the molecular formula C13H9F4N3O3 and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID75516525
Molecular FormulaC13H9F4N3O3
Molecular Weight331.23 g/mol
Exact Mass331.06
IUPAC Name4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-4-6(12(22)23)2-3-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23)
InChIKeyFXRGYDAIUTUGJU-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]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

N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86827659
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[2-(4-acetylphenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 21084524
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570367
N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 23661198
3-[(2,5-difluorobenzoyl)amino]-4-fluorobenzoic acid
CID 60748401

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 75516525) is 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is Cn1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c(C(F)(F)F)n1.
What is the InChIKey of 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is FXRGYDAIUTUGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-4-6(12(22)23)2-3-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 331.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 75516525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).