2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid

C12H11N3O3 — CID 61259573

IUPAC2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESCc1c(NC(=O)c2cn[nH]c2)cccc1C(=O)O
InChIInChI=1S/C12H11N3O3/c1-7-9(12(17)18)3-2-4-10(7)15-11(16)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWOISXBIZXOUNBO-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.67
Rot. Bonds3

About 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid

2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid (PubChem CID 61259573) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
PubChem CID61259573
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESCc1c(NC(=O)c2cn[nH]c2)cccc1C(=O)O
InChIInChI=1S/C12H11N3O3/c1-7-9(12(17)18)3-2-4-10(7)15-11(16)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWOISXBIZXOUNBO-UHFFFAOYSA-N
XLogP1.67
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 60778421
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-[(2-fluoropyridine-4-carbonyl)amino]-2-methylbenzoic acid
CID 61295104
N-(2-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532862
4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 55129854
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
N-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532988
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
N-(2-methoxy-3-pyridinyl)-1H-pyrazole-4-carboxamide
CID 60973003
N-[2-(methoxymethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 61273892
3-[(4-amino-3-fluorobenzoyl)amino]-2-methylbenzoic acid
CID 63188108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid (CID 61259573) is 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid is Cc1c(NC(=O)c2cn[nH]c2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid?
The InChIKey is WOISXBIZXOUNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-9(12(17)18)3-2-4-10(7)15-11(16)8-5-13-14-6-8/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid?
2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 61259573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).