3-methyl-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase ID: 181886
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c12c([nH]nc2C)CC(C1)C(=C)C
• Canonical SMILES: CC(=C)C1Cc2c(C1)[nH]nc2C
• InChI: InChI=1S/C10H14N2/c1-6(2)8-4-9-7(3)11-12-10(9)5-8/h8H,1,4-5H2,2-3H3,(H,11,12)
• InChIKey: LOSPRTHROBDWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC Traditional name: 3-methyl-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole

Database IDs

• PubChem SID: 164237796
• PubChem CID: 4182149

CALCULATED PROPERTIES

• Acid pKa: 16.20444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8485901
• LogD (pH = 7.4): 1.851503
• Log P: 1.8515402
• Molar Refractivity: 50.7253 cm^3
• Polarizability: 18.821157 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds