N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 2373
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(C2CC2)cc([nH]n1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
• InChIKey: LUCORKWTQSQFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-(5-cyclopropyl-2H-pyrazol-3-yl)benzamide
• Synonyms: N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide

Database IDs

• PubChem SID: 46508155; 160965824
• PubChem CID: 449088

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6459465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.369281
• LogD (pH = 7.4): 2.3697424
• Log P: 2.369772
• Molar Refractivity: 66.5229 cm^3
• Polarizability: 24.460295 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.59
• LOG S: -3.14
• Solubility (Water): 1.66e-01 g/l

DETAILS

DrugBank - DB02647

Drug information: experimental