N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 227374
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H15N5O/c18-12(14-5-4-8-6-13-7-15-8)11-9-2-1-3-10(9)16-17-11/h6-7H,1-5H2,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: NTWMLUHEMBXGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164283284
• PubChem CID: 71754504

CALCULATED PROPERTIES

• Acid pKa: 12.934967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.35523918
• LogD (pH = 7.4): 0.38183656
• Log P: 0.43386343
• Molar Refractivity: 68.0058 cm^3
• Polarizability: 24.74968 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds