1-benzyl-N-(4-methanesulfonylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 277894
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(C(=O)Nc2ccc(S(=O)(=O)C)cc2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H17N3O3S/c1-25(23,24)17-9-7-16(8-10-17)20-18(22)15-11-19-21(13-15)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,20,22)
• InChIKey: ROKLXGNQQTZIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(4-methanesulfonylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(4-methanesulfonylphenyl)pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-(4-methanesulfonylphenyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD20441515
• PubChem SID: 164333804
• PubChem CID: 54594788

CALCULATED PROPERTIES

• Acid pKa: 10.098338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0577512
• LogD (pH = 7.4): 2.0569465
• Log P: 2.0577724
• Molar Refractivity: 109.1111 cm^3
• Polarizability: 37.09245 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%