1-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 259663
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(nn(c2c1CCCCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCCC2)c1ccccc1
• InChI: InChI=1S/C15H16N2O2/c18-15(19)14-12-9-5-2-6-10-13(12)17(16-14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)
• InChIKey: DEUNZFGSRSSRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049895
• PubChem SID: 164315573
• PubChem CID: 16777437

CALCULATED PROPERTIES

• Acid pKa: 3.1469555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4354968
• LogD (pH = 7.4): 0.30893555
• Log P: 3.7634141
• Molar Refractivity: 73.4186 cm^3
• Polarizability: 28.062107 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.974

Product Information

• Purity: 95%