5-(4-cyanophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 247604
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: c1(n[nH]c(c1)c1ccc(C#N)cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C11H7N3O2/c12-6-7-1-3-8(4-2-7)9-5-10(11(15)16)14-13-9/h1-5H,(H,13,14)(H,15,16)
• InChIKey: GRCXGRRNWGRISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyanophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-cyanophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(4-cyanophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11878026
• PubChem SID: 164303514
• PubChem CID: 64592396

CALCULATED PROPERTIES

• Acid pKa: 3.1671379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56511647
• LogD (pH = 7.4): -1.7070502
• Log P: 1.7441857
• Molar Refractivity: 57.3649 cm^3
• Polarizability: 22.246302 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%