4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid

C20H16F2N4O4 — CID 58810419

IUPAC4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
SMILESCc1cc(F)c(F)cc1C(=O)Nc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)[nH]n1
InChIInChI=1S/C20H16F2N4O4/c1-10-7-14(21)15(22)8-13(10)18(27)23-17-9-16(24-25-17)19(28)26(2)12-5-3-11(4-6-12)20(29)30/h3-9H,1-2H3,(H,29,30)(H2,23,24,25,27)
InChIKeyHGZJANPIZAKXKZ-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.22
Rot. Bonds5

About 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid

4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid (PubChem CID 58810419) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
PubChem CID58810419
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
SMILESCc1cc(F)c(F)cc1C(=O)Nc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)[nH]n1
InChIInChI=1S/C20H16F2N4O4/c1-10-7-14(21)15(22)8-13(10)18(27)23-17-9-16(24-25-17)19(28)26(2)12-5-3-11(4-6-12)20(29)30/h3-9H,1-2H3,(H,29,30)(H2,23,24,25,27)
InChIKeyHGZJANPIZAKXKZ-UHFFFAOYSA-N
XLogP3.22
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 91049107
3-[(4,5-difluoro-2-methylbenzoyl)amino]-N-methyl-1H-pyrazole-5-carboxamide
CID 141159341
1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810428
CID 87764208
CID 87764208
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
3-[(2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64526287
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555
3-[(3-fluoro-4-methoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527065
3-[(2-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528072
3-[(2-methylfuran-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528655
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528441

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid (CID 58810419) is 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid is Cc1cc(F)c(F)cc1C(=O)Nc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)[nH]n1.
What is the InChIKey of 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The InChIKey is HGZJANPIZAKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c1-10-7-14(21)15(22)8-13(10)18(27)23-17-9-16(24-25-17)19(28)26(2)12-5-3-11(4-6-12)20(29)30/h3-9H,1-2H3,(H,29,30)(H2,23,24,25,27).
What are the key properties of 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid has a molecular weight of 414.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 58810419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).