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

• ChemBase ID: 71045
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C7H9N3O/c8-7(11)6-4-2-1-3-5(4)9-10-6/h1-3H2,(H2,8,11)(H,9,10)
• InChIKey: RUYWILNRQBUQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: 1H,4H,5H,6H-Cyclopenta[c]pyrazole-3-carboxamide

Database IDs

• CAS Number: 851776-30-2
• MDL Number: MFCD11506254
• PubChem SID: 162036751
• PubChem CID: 45121258

CALCULATED PROPERTIES

• Acid pKa: 13.361849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28569517
• LogD (pH = 7.4): 0.28569937
• Log P: 0.28569964
• Molar Refractivity: 41.3645 cm^3
• Polarizability: 14.670061 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%