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

• ChemBase ID: 180953
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c2c(c(n1)C)CC(C2)C(=C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(=C)C1Cc2c(C1)n(nc2C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-11(2)14-9-15-12(3)18-19(16(15)10-14)17(20)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3
• InChIKey: PZNPTEZHJAKADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236863
• PubChem CID: 3731454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0255218
• LogD (pH = 7.4): 3.0255237
• Log P: 3.0255237
• Molar Refractivity: 80.6661 cm^3
• Polarizability: 30.28977 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds