3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[4-(propan-2-yl)phenyl]prop-2-enamide

• ChemBase ID: 81621
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)Nc1ccc(cc1)C(C)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H20ClN3O/c1-11(2)13-5-7-14(8-6-13)19-16(22)10-9-15-12(3)20-21(4)17(15)18/h5-11H,1-4H3,(H,19,22)
• InChIKey: YXQMTHXVRQXDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[4-(propan-2-yl)phenyl]prop-2-enamide
• IUPAC Traditional name: 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-isopropylphenyl)prop-2-enamide
• Synonyms: N1-(4-isopropylphenyl)-3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acrylamide

Database IDs

• MDL Number: MFCD00661953
• PubChem SID: 162068740
• PubChem CID: 5708843

CALCULATED PROPERTIES

• Acid pKa: 14.903058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6934664
• LogD (pH = 7.4): 3.69368
• Log P: 3.693683
• Molar Refractivity: 103.8288 cm^3
• Polarizability: 34.153008 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true