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

• ChemBase ID: 123499
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: n1[nH]c2c(c1)CCC2
• Canonical SMILES: C1Cc2c(C1)cn[nH]2
• InChI: InChI=1S/C6H8N2/c1-2-5-4-7-8-6(5)3-1/h4H,1-3H2,(H,7,8)
• InChIKey: TUVBJSPUCMUOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2214-03-1
• MDL Number: MFCD12031157
• PubChem SID: 162217852
• PubChem CID: 304265

CALCULATED PROPERTIES

• Acid pKa: 15.584605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0488286
• LogD (pH = 7.4): 1.0492042
• Log P: 1.049209
• Molar Refractivity: 32.6581 cm^3
• Polarizability: 11.772012 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true