1-(4-aminophenyl)-5-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 257145
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c(n(nc1)c1ccc(N)cc1)CC)C(=O)N
• Canonical SMILES: CCc1c(cnn1c1ccc(cc1)N)C(=O)N
• InChI: InChI=1S/C12H14N4O/c1-2-11-10(12(14)17)7-15-16(11)9-5-3-8(13)4-6-9/h3-7H,2,13H2,1H3,(H2,14,17)
• InChIKey: RDIMYOATNXVQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-5-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(4-aminophenyl)-5-ethylpyrazole-4-carboxamide
• Synonyms: 1-(4-aminophenyl)-5-ethyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11099592
• PubChem SID: 164313055
• PubChem CID: 39869839

CALCULATED PROPERTIES

• Acid pKa: 13.164639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73434454
• LogD (pH = 7.4): 0.8019288
• Log P: 0.8028624
• Molar Refractivity: 67.8722 cm^3
• Polarizability: 24.979462 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%