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

• ChemBase ID: 234998
• Molecular Formular: C16H11ClN4O2
• Molecular Mass: 326.73714
• Monoisotopic Mass: 326.05705329
• SMILES: c1(c(nn(c1)CCC#N)c1cc(Cl)ccc1)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1nc(c(c1)/C=C(\C(=O)O)/C#N)c1cccc(c1)Cl
• InChI: InChI=1S/C16H11ClN4O2/c17-14-4-1-3-11(8-14)15-13(7-12(9-19)16(22)23)10-21(20-15)6-2-5-18/h1,3-4,7-8,10H,2,6H2,(H,22,23)/b12-7-
• InChIKey: OAEUHOCCXNIWDR-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357816
• PubChem SID: 164290908
• PubChem CID: 2512372

CALCULATED PROPERTIES

• Acid pKa: 2.0741303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5226373
• LogD (pH = 7.4): -0.73998475
• Log P: 2.188246
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 32.885582 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%