1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 43191
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8-12(13(16)17)9(2)15(14-8)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)
• InChIKey: FCLXEGXXPRUTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 4-Carboxy-3,5-dimethyl-1-(4-methoxyphenyl)-1H-pyrazole; 4-(4-Carboxy-3,5-dimethyl-1H-pyrazol-1-yl)anisole; 3,5-Dimethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid; 1-(4-Methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 1001779-87-8
• MDL Number: MFCD08310579
• PubChem SID: 162047954
• PubChem CID: 8079206

CALCULATED PROPERTIES

• Acid pKa: 3.2204847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55355334
• LogD (pH = 7.4): -1.582044
• Log P: 1.4702111
• Molar Refractivity: 67.8803 cm^3
• Polarizability: 25.78494 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183 °C; 180-183°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%