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

• ChemBase ID: 286552
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c12c([nH]nc1CCC2C)O
• Canonical SMILES: CC1CCc2c1c(O)[nH]n2
• InChI: InChI=1S/C7H10N2O/c1-4-2-3-5-6(4)7(10)9-8-5/h4H,2-3H2,1H3,(H2,8,9,10)
• InChIKey: MPTFLCLKEBBFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602838
• PubChem SID: 180672083
• PubChem CID: 73994894

CALCULATED PROPERTIES

• Acid pKa: 6.213653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1554636
• LogD (pH = 7.4): 0.13287851
• Log P: 1.2317761
• Molar Refractivity: 37.9856 cm^3
• Polarizability: 14.2369375 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%