3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid

C13H13N3O3 — CID 43583203

IUPAC3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1n[nH]c(C)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-7-11(8(2)16-15-7)12(17)14-10-5-3-4-9(6-10)13(18)19/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyNKNGKTPPFBAEDU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.98
Rot. Bonds3

About 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid

3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 43583203) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
PubChem CID43583203
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1n[nH]c(C)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-7-11(8(2)16-15-7)12(17)14-10-5-3-4-9(6-10)13(18)19/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyNKNGKTPPFBAEDU-UHFFFAOYSA-N
XLogP1.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582601
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582476
N-(5-bromonaphthalen-2-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 146021959
N-[3-(cyanomethoxy)phenyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61276278
N-(4-acetamido-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61274560
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582479
N-(3,5-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582492
N-(4-chloro-3-cyanophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259853
3-[(2,6-difluoro-3-methylbenzoyl)amino]benzoic acid
CID 82798153
N-(3,5-dimethoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582482
ethyl 3-[(5-methyl-3-propan-2-yl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 75470319

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid (CID 43583203) is 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid is Cc1n[nH]c(C)c1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is NKNGKTPPFBAEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-11(8(2)16-15-7)12(17)14-10-5-3-4-9(6-10)13(18)19/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 43583203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).