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

• ChemBase ID: 264336
• Molecular Formular: C13H10N4O4
• Molecular Mass: 286.2429
• Monoisotopic Mass: 286.07020482
• SMILES: c1(c(nn(c1)CCC#N)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H10N4O4/c14-6-1-7-16-8-11(13(18)19)12(15-16)9-2-4-10(5-3-9)17(20)21/h2-5,8H,1,7H2,(H,18,19)
• InChIKey: IDBMJYAEWUAOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196318
• PubChem SID: 164320246
• PubChem CID: 45792551

CALCULATED PROPERTIES

• Acid pKa: 3.3725374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3167912
• LogD (pH = 7.4): -1.6069119
• Log P: 1.8046936
• Molar Refractivity: 84.0698 cm^3
• Polarizability: 27.712305 Å^3
• Polar Surface Area: 124.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%