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

• ChemBase ID: 235610
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)OC)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9-
• InChIKey: ODANNFBJNWJEGE-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357824
• PubChem SID: 164291520
• PubChem CID: 2512419

CALCULATED PROPERTIES

• Acid pKa: 1.2868758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3525747
• LogD (pH = 7.4): -1.5030142
• Log P: 1.2521228
• Molar Refractivity: 98.0076 cm^3
• Polarizability: 33.52243 Å^3
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%