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

• ChemBase ID: 237814
• Molecular Formular: C16H10F2N4O2
• Molecular Mass: 328.2730064
• Monoisotopic Mass: 328.07718202
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(cc1)F)F)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)F)F)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C16H10F2N4O2/c17-13-3-2-10(7-14(13)18)15-12(6-11(8-20)16(23)24)9-22(21-15)5-1-4-19/h2-3,6-7,9H,1,5H2,(H,23,24)/b11-6-
• InChIKey: YBZKOLHOMUUEFO-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655101
• PubChem SID: 164293724
• PubChem CID: 7127600

CALCULATED PROPERTIES

• Acid pKa: 1.3119438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8804366
• LogD (pH = 7.4): -1.0594043
• Log P: 1.8009279
• Molar Refractivity: 91.9772 cm^3
• Polarizability: 30.434816 Å^3
• Polar Surface Area: 102.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%