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

• ChemBase ID: 236813
• Molecular Formular: C18H14F2N4O4
• Molecular Mass: 388.3249664
• Monoisotopic Mass: 388.09831139
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(OC(F)F)cc1)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)OC)OC(F)F)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C18H14F2N4O4/c1-27-15-8-11(3-4-14(15)28-18(19)20)16-13(7-12(9-22)17(25)26)10-24(23-16)6-2-5-21/h3-4,7-8,10,18H,2,6H2,1H3,(H,25,26)/b12-7-
• InChIKey: LZCDRPIXZTWOOM-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358017
• PubChem SID: 164292723
• PubChem CID: 2513303

CALCULATED PROPERTIES

• Acid pKa: 1.1295048
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6364543
• LogD (pH = 7.4): -0.73481625
• Log P: 1.886222
• Molar Refractivity: 104.4797 cm^3
• Polarizability: 35.6128 Å^3
• Polar Surface Area: 121.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%