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

• ChemBase ID: 71046
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c(c2c([nH]1)CCC2)C#N
• Canonical SMILES: N#Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C7H7N3/c8-4-7-5-2-1-3-6(5)9-10-7/h1-3H2,(H,9,10)
• InChIKey: OEYYFSWAMQIPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851776-29-9
• MDL Number: MFCD11109619
• PubChem SID: 162036752
• PubChem CID: 23135139

CALCULATED PROPERTIES

• Acid pKa: 14.9116535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2911516
• LogD (pH = 7.4): 1.2911555
• Log P: 1.2911556
• Molar Refractivity: 38.0077 cm^3
• Polarizability: 13.624458 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 182 °C; 179-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%