3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

C13H9F4N3O3 — CID 174993837

IUPAC3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2c(F)cccc2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-6(12(22)23)3-2-4-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23)
InChIKeyZWBOZTAOAXGLHU-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.53
Rot. Bonds3

About 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 174993837) has the molecular formula C13H9F4N3O3 and a molecular weight of 331.23 g/mol. Its IUPAC name is 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID174993837
Molecular FormulaC13H9F4N3O3
Molecular Weight331.23 g/mol
Exact Mass331.06
IUPAC Name3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2c(F)cccc2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-6(12(22)23)3-2-4-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23)
InChIKeyZWBOZTAOAXGLHU-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

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Related Compounds

N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028
N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570367
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid
CID 102806561
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008609
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272
1-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889852
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 174993837) is 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is Cn1cc(C(=O)Nc2c(F)cccc2C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is ZWBOZTAOAXGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O3/c1-20-5-7(10(19-20)13(15,16)17)11(21)18-9-6(12(22)23)3-2-4-8(9)14/h2-5H,1H3,(H,18,21)(H,22,23).
What are the key properties of 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
3-fluoro-2-[[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 3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174993837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).