3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 30291
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-8-4-2-7(3-5-8)10-9(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: YNHHGNUVCCLFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4-Methoxy-phenyl)-1H-pyrazole-4-carboxylic acid; 3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 618383-46-3
• MDL Number: MFCD03834503
• PubChem SID: 160993598
• PubChem CID: 3782278

CALCULATED PROPERTIES

• Acid pKa: 3.3858202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30701736
• LogD (pH = 7.4): -1.6001539
• Log P: 1.8104172
• Molar Refractivity: 58.229 cm^3
• Polarizability: 22.934668 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%