1-(2-cyanoethyl)-3-(naphthalen-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264410
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1(c(nn(c1)CCC#N)c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H13N3O2/c18-9-4-10-20-11-15(17(21)22)16(19-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,10H2,(H,21,22)
• InChIKey: YXPQEHOEXXHHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07392146
• PubChem SID: 164320320
• PubChem CID: 6488239

CALCULATED PROPERTIES

• Acid pKa: 3.3718488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7321932
• LogD (pH = 7.4): -0.55754614
• Log P: 2.854186
• Molar Refractivity: 93.1953 cm^3
• Polarizability: 33.31452 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%