2-methyl-2H,3H,3aH,4H,5H,6H-cyclopenta[c]pyrazol-3-one

• ChemBase ID: 245803
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: N1=C2C(C(=O)N1C)CCC2
• Canonical SMILES: O=C1N(C)N=C2C1CCC2
• InChI: InChI=1S/C7H10N2O/c1-9-7(10)5-3-2-4-6(5)8-9/h5H,2-4H2,1H3
• InChIKey: SZJOVSKMLWQCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,3H,3aH,4H,5H,6H-cyclopenta[c]pyrazol-3-one
• IUPAC Traditional name: 2-methyl-3aH,4H,5H,6H-cyclopenta[c]pyrazol-3-one
• Synonyms: 2-methyl-2H,3H,3aH,4H,5H,6H-cyclopenta[c]pyrazol-3-one

Database IDs

• MDL Number: MFCD14653671
• PubChem SID: 164301713
• PubChem CID: 20801972

CALCULATED PROPERTIES

• Acid pKa: 13.508047
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64851165
• LogD (pH = 7.4): 0.64853776
• Log P: 0.6485384
• Molar Refractivity: 37.1141 cm^3
• Polarizability: 14.122968 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%