5-amino-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 275469
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c([nH]nc1)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C12H14N4O/c1-8-2-4-9(5-3-8)6-14-12(17)10-7-15-16-11(10)13/h2-5,7H,6H2,1H3,(H,14,17)(H3,13,15,16)
• InChIKey: WPGBWPAWGPFJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-N-[(4-methylphenyl)methyl]-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-N-(4-methylbenzyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11210152
• PubChem SID: 164331379
• PubChem CID: 43159602

CALCULATED PROPERTIES

• Acid pKa: 10.721039
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4994446
• LogD (pH = 7.4): 1.4997965
• Log P: 1.5000057
• Molar Refractivity: 67.328 cm^3
• Polarizability: 24.314001 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.121

Product Information

• Purity: 95%