1-(4-aminophenyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 267198
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1c(ccn1c1ccc(N)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccn(n1)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N4O/c1-13-11(16)10-6-7-15(14-10)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,16)
• InChIKey: LOKCTMQEJMCPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-(4-aminophenyl)-N-methylpyrazole-3-carboxamide
• Synonyms: 1-(4-aminophenyl)-N-methyl-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD12177640
• PubChem SID: 164323108
• PubChem CID: 43475330

CALCULATED PROPERTIES

• Acid pKa: 13.988805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62836295
• LogD (pH = 7.4): 0.6894669
• Log P: 0.69030505
• Molar Refractivity: 62.7232 cm^3
• Polarizability: 23.221611 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%