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

• ChemBase ID: 35165
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-2-8-3-5-9(6-4-8)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: XQLIBGNYUBDMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-ethylphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Ethylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 890591-84-1
• MDL Number: MFCD05170050; MFCD03030350
• PubChem SID: 160998472
• PubChem CID: 3524248

CALCULATED PROPERTIES

• Acid pKa: 3.4912777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8411955
• LogD (pH = 7.4): -0.5331735
• Log P: 2.8460796
• Molar Refractivity: 61.2855 cm^3
• Polarizability: 24.022179 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.871
• Hydrophobicity(logP): 3.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%