1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 14026
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(n[nH]c2c1CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C7H8N2O2/c10-7(11)6-4-2-1-3-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
• InChIKey: FCYBBDFUBSEGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid; 1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid; 1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid

Database IDs

• CAS Number: 5932-32-1
• MDL Number: MFCD01248822
• PubChem SID: 160977333
• PubChem CID: 776416

CALCULATED PROPERTIES

• Acid pKa: 3.1589983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2262069
• LogD (pH = 7.4): -2.3602793
• Log P: 1.0926422
• Molar Refractivity: 39.5423 cm^3
• Polarizability: 14.199324 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250 °C; 287 - 289°C
• Partition Coefficient: 0.707
• Hydrophobicity(logP): 1.091

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%