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

• ChemBase ID: 264333
• Molecular Formular: C13H10N4O4
• Molecular Mass: 286.2429
• Monoisotopic Mass: 286.07020482
• SMILES: c1(c(nn(c1)CCC#N)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccc(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19)
• InChIKey: DVFKYKURBULWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06359991
• PubChem SID: 164320243
• PubChem CID: 2529509

CALCULATED PROPERTIES

• Acid pKa: 3.3728125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.31685427
• LogD (pH = 7.4): -1.606927
• Log P: 1.8046936
• Molar Refractivity: 84.0698 cm^3
• Polarizability: 27.711477 Å^3
• Polar Surface Area: 124.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%