N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 264065
• Molecular Formular: C14H17ClN4O
• Molecular Mass: 292.76398
• Monoisotopic Mass: 292.10908886
• SMILES: n1(nc(cc1C)C)C(C(=O)Nc1c(cc(N)cc1)Cl)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C14H17ClN4O/c1-8-6-9(2)19(18-8)10(3)14(20)17-13-5-4-11(16)7-12(13)15/h4-7,10H,16H2,1-3H3,(H,17,20)
• InChIKey: KQXMBDUGMHYQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD09734037
• PubChem SID: 164319975
• PubChem CID: 16787278

CALCULATED PROPERTIES

• Acid pKa: 12.726285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9836277
• LogD (pH = 7.4): 1.9881458
• Log P: 1.9882056
• Molar Refractivity: 93.0636 cm^3
• Polarizability: 30.0163 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%