1-(1H-1,3-benzodiazol-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124583
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c1(n2c(c(cn2)C(=O)O)C)nc2c([nH]1)cccc2
• Canonical SMILES: OC(=O)c1cnn(c1C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H10N4O2/c1-7-8(11(17)18)6-13-16(7)12-14-9-4-2-3-5-10(9)15-12/h2-6H,1H3,(H,14,15)(H,17,18)
• InChIKey: PHNMBIXTDLCXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218936
• PubChem CID: 20983212

CALCULATED PROPERTIES

• Acid pKa: 2.9702697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19241408
• LogD (pH = 7.4): -1.49361
• Log P: 0.5027968
• Molar Refractivity: 65.2094 cm^3
• Polarizability: 25.145542 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true