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

• ChemBase ID: 275455
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(c([nH]nc1)N)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C12H14N4O2/c1-18-9-4-2-8(3-5-9)6-14-12(17)10-7-15-16-11(10)13/h2-5,7H,6H2,1H3,(H,14,17)(H3,13,15,16)
• InChIKey: VYJFIYVZEREQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11210070
• PubChem SID: 164331365
• PubChem CID: 43159487

CALCULATED PROPERTIES

• Acid pKa: 10.721043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8283519
• LogD (pH = 7.4): 0.8287038
• Log P: 0.8289131
• Molar Refractivity: 68.75 cm^3
• Polarizability: 25.08908 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.459

Product Information

• Purity: 95%