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

• ChemBase ID: 71063
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)
• InChIKey: TYDCMCXSYOEORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide; N-Methyl-1H,4H,5H,6H-cyclopenta-[c]pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD22373665
• PubChem SID: 162036769
• PubChem CID: 44229278

CALCULATED PROPERTIES

• Acid pKa: 13.4218445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50937146
• LogD (pH = 7.4): 0.5093753
• Log P: 0.5093757
• Molar Refractivity: 46.2612 cm^3
• Polarizability: 16.497187 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%