1-(2-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124962
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c(c(cn1)C(=O)O)n1cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-11-6-2-3-7-13(11)18-14(17-8-4-5-9-17)12(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)
• InChIKey: WMFVKFUENWFHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-(1H-pyrrol-1-yl)-1-(o-tolyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162219315
• PubChem CID: 52897369

CALCULATED PROPERTIES

• Acid pKa: 3.4368188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34024706
• LogD (pH = 7.4): -1.0711186
• Log P: 2.2479544
• Molar Refractivity: 85.7228 cm^3
• Polarizability: 28.804207 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true