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

• ChemBase ID: 264334
• Molecular Formular: C14H12N4O5
• Molecular Mass: 316.26888
• Monoisotopic Mass: 316.0807695
• SMILES: c1(c(nn(c1)CCC#N)c1cc([N+](=O)[O-])c(cc1)OC)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)[N+](=O)[O-])OC)C(=O)O
• InChI: InChI=1S/C14H12N4O5/c1-23-12-4-3-9(7-11(12)18(21)22)13-10(14(19)20)8-17(16-13)6-2-5-15/h3-4,7-8H,2,6H2,1H3,(H,19,20)
• InChIKey: SXARDDOOSDGYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196317
• PubChem SID: 164320244
• PubChem CID: 45792550

CALCULATED PROPERTIES

• Acid pKa: 3.3740618
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4745356
• LogD (pH = 7.4): -1.7645986
• Log P: 1.6470222
• Molar Refractivity: 90.533 cm^3
• Polarizability: 30.261877 Å^3
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%