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

• ChemBase ID: 124734
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(c(cnn1Cc1ccccc1)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)Cc1ccccc1
• InChI: InChI=1S/C15H13N3O2/c19-15(20)13-10-16-18(11-12-6-2-1-3-7-12)14(13)17-8-4-5-9-17/h1-10H,11H2,(H,19,20)
• InChIKey: JTKROYWQXJBPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219087
• PubChem CID: 51052067

CALCULATED PROPERTIES

• Acid pKa: 3.4902825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.024897581
• LogD (pH = 7.4): -1.4409077
• Log P: 1.8322277
• Molar Refractivity: 95.8359 cm^3
• Polarizability: 28.13204 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true