3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid

C12H11N3O3 — CID 43358363

IUPAC3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1ccn[nH]1
InChIInChI=1S/C12H11N3O3/c1-7-3-2-4-8(12(17)18)10(7)14-11(16)9-5-6-13-15-9/h2-6H,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyXCVRGOGVFAKRAN-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.67
Rot. Bonds3

About 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid

3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid (PubChem CID 43358363) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid
PubChem CID43358363
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1ccn[nH]1
InChIInChI=1S/C12H11N3O3/c1-7-3-2-4-8(12(17)18)10(7)14-11(16)9-5-6-13-15-9/h2-6H,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyXCVRGOGVFAKRAN-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
3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]benzoic acid
CID 62340624
N-phenyl-1H-pyrazole-5-carboxamide
CID 680935
N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 47233638
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 43358342
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258
2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 16771478
1H-pyrazole-5-carboxylic acid;zinc
CID 158581218
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-[(3-bromo-5-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 43248205

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid (CID 43358363) is 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)c1ccn[nH]1.
What is the InChIKey of 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The InChIKey is XCVRGOGVFAKRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7-3-2-4-8(12(17)18)10(7)14-11(16)9-5-6-13-15-9/h2-6H,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
3-methyl-2-(1H-pyrazole-5-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 3-methyl-2-(1H-pyrazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 43358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).