(2E)-1-[3-methyl-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 184532
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: n1(c2c(c(n1)C)CC(C2)C(=C)C)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(=C)C1Cc2c(C1)n(nc2C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N2O/c1-13(2)16-11-17-14(3)20-21(18(17)12-16)19(22)10-9-15-7-5-4-6-8-15/h4-10,16H,1,11-12H2,2-3H3/b10-9+
• InChIKey: GURCTJFTCBNJBJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240442
• PubChem CID: 5724015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5307791
• LogD (pH = 7.4): 3.5307813
• Log P: 3.5307813
• Molar Refractivity: 90.4118 cm^3
• Polarizability: 33.84304 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds