(2Z)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid

• ChemBase ID: 234975
• Molecular Formular: C16H11ClN4O2
• Molecular Mass: 326.73714
• Monoisotopic Mass: 326.05705329
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)Cl)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)Cl)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C16H11ClN4O2/c17-14-4-2-11(3-5-14)15-13(8-12(9-19)16(22)23)10-21(20-15)7-1-6-18/h2-5,8,10H,1,7H2,(H,22,23)/b12-8-
• InChIKey: JJFLKWZLSDRZGB-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• Synonyms: (2Z)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)-1H-pyrazol-4-yl]-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD06357849
• PubChem SID: 164290885
• PubChem CID: 2512540

CALCULATED PROPERTIES

• Acid pKa: 1.3743303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5258295
• LogD (pH = 7.4): -0.7400508
• Log P: 2.169975
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 32.885838 Å^3
• Polar Surface Area: 102.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%