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

• ChemBase ID: 124517
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)O)n1cccc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C15H13N3O3/c1-21-12-6-4-11(5-7-12)18-14(17-8-2-3-9-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)
• InChIKey: OTORYOLFRODARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218870
• PubChem CID: 3087986

CALCULATED PROPERTIES

• Acid pKa: 3.437105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37961787
• LogD (pH = 7.4): -1.7910064
• Log P: 1.5278203
• Molar Refractivity: 87.1448 cm^3
• Polarizability: 29.563766 Å^3
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true