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

• ChemBase ID: 51106
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1[nH]c(c2c1CCC2)CO
• Canonical SMILES: OCc1[nH]nc2c1CCC2
• InChI: InChI=1S/C7H10N2O/c10-4-7-5-2-1-3-6(5)8-9-7/h10H,1-4H2,(H,8,9)
• InChIKey: TZTISSAVSHFFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1215295-82-1
• MDL Number: MFCD16140253
• PubChem SID: 162055869
• PubChem CID: 45382084

CALCULATED PROPERTIES

• Acid pKa: 14.507652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31097478
• LogD (pH = 7.4): 0.3116737
• Log P: 0.31168267
• Molar Refractivity: 38.8962 cm^3
• Polarizability: 14.24566 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false