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

• ChemBase ID: 184953
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c2c(c(n1)C)CC(C2)C(=C)C
• Canonical SMILES: CC(=C)C1Cc2c(C1)n(nc2C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N2O2S/c1-11(2)14-9-16-13(4)18-19(17(16)10-14)22(20,21)15-7-5-12(3)6-8-15/h5-8,14H,1,9-10H2,2-4H3
• InChIKey: JGBFYSBLLQUYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240863
• PubChem CID: 2856079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2942538
• LogD (pH = 7.4): 3.2943347
• Log P: 3.2943356
• Molar Refractivity: 88.7868 cm^3
• Polarizability: 34.300777 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds