5-amino-N-(2-methoxyphenyl)-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 250174
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(C(=O)Nc2c(OC)cccc2)c([nH]nc1C)N
• Canonical SMILES: COc1ccccc1NC(=O)c1c(N)[nH]nc1C
• InChI: InChI=1S/C12H14N4O2/c1-7-10(11(13)16-15-7)12(17)14-8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,17)(H3,13,15,16)
• InChIKey: WGRLEFRRTDPIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339542
• PubChem SID: 164306084
• PubChem CID: 7063823

CALCULATED PROPERTIES

• Acid pKa: 10.7277975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2481189
• LogD (pH = 7.4): 1.2531176
• Log P: 1.2533786
• Molar Refractivity: 70.2873 cm^3
• Polarizability: 25.193281 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%