(2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 236791
• Molecular Formular: C17H12F2N4O3
• Molecular Mass: 358.2989864
• Monoisotopic Mass: 358.0877467
• SMILES: c1(c(nn(c1)CCC#N)c1cc(OC(F)F)ccc1)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccc(c1)OC(F)F)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C17H12F2N4O3/c18-17(19)26-14-4-1-3-11(8-14)15-13(7-12(9-21)16(24)25)10-23(22-15)6-2-5-20/h1,3-4,7-8,10,17H,2,6H2,(H,24,25)/b12-7-
• InChIKey: IODDETYBSFVFMW-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-[3-(difluoromethoxy)phenyl]pyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-{1-(2-cyanoethyl)-3-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}acrylic acid

Database IDs

• MDL Number: MFCD06358047
• PubChem SID: 164292701
• PubChem CID: 2513447

CALCULATED PROPERTIES

• Acid pKa: 1.2417651
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42740855
• LogD (pH = 7.4): -0.5762844
• Log P: 2.2197046
• Molar Refractivity: 98.0165 cm^3
• Polarizability: 33.056183 Å^3
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%