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

• ChemBase ID: 236572
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(cc1)OC)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)OC)OC)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C18H16N4O4/c1-25-15-5-4-12(9-16(15)26-2)17-14(8-13(10-20)18(23)24)11-22(21-17)7-3-6-19/h4-5,8-9,11H,3,7H2,1-2H3,(H,23,24)/b13-8-
• InChIKey: IHKPAXMAZOOXQS-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358053
• PubChem SID: 164292482
• PubChem CID: 2513481

CALCULATED PROPERTIES

• Acid pKa: 1.1465926
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5595134
• LogD (pH = 7.4): -1.6615158
• Log P: 0.96762806
• Molar Refractivity: 104.4708 cm^3
• Polarizability: 36.05866 Å^3
• Polar Surface Area: 121.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%