1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264335
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(c(nn(c1)CCC#N)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C15H15N3O2/c1-10-4-5-12(8-11(10)2)14-13(15(19)20)9-18(17-14)7-3-6-16/h4-5,8-9H,3,7H2,1-2H3,(H,19,20)
• InChIKey: KROXHSATNMOIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06359994
• PubChem SID: 164320245
• PubChem CID: 2529519

CALCULATED PROPERTIES

• Acid pKa: 3.375343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77004415
• LogD (pH = 7.4): -0.5200541
• Log P: 2.8915522
• Molar Refractivity: 86.8275 cm^3
• Polarizability: 29.308788 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%