methyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

• ChemBase ID: 113711
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(n[nH]c2c1CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)7-5-3-2-4-6(5)9-10-7/h2-4H2,1H3,(H,9,10)
• InChIKey: LOUYGUZFGBPISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• Synonyms: methyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate

Database IDs

• CAS Number: 69631-56-7
• MDL Number: MFCD05668059
• PubChem SID: 162098451
• PubChem CID: 2772075

CALCULATED PROPERTIES

• Acid pKa: 13.7332535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2385339
• LogD (pH = 7.4): 1.238413
• Log P: 1.2385364
• Molar Refractivity: 44.3114 cm^3
• Polarizability: 16.260666 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.971

Product Information

• Purity: 95+%