4-(3,5-dimethyl-1H-pyrazole-1-carbonyl)-2-methoxyphenol

• ChemBase ID: 76286
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(C(=O)c2cc(c(cc2)O)OC)nc(C)cc1C
• Canonical SMILES: COc1cc(ccc1O)C(=O)n1nc(cc1C)C
• InChI: InChI=1S/C13H14N2O3/c1-8-6-9(2)15(14-8)13(17)10-4-5-11(16)12(7-10)18-3/h4-7,16H,1-3H3
• InChIKey: YRCJQSOMTKRNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazole-1-carbonyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(3,5-dimethylpyrazole-1-carbonyl)-2-methoxyphenol
• Synonyms: (3,5-Dimethyl-1H-pyrazol-1-yl)(4-hydroxy-3-methoxyphenyl)methanone; 4-[(3,5-Dimethyl-1H-pyrazol-1-yl)carbonyl]-2-methoxyphenol

Database IDs

• PubChem SID: 162104368
• PubChem CID: 1485768

CALCULATED PROPERTIES

• Acid pKa: 8.978096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.320962
• LogD (pH = 7.4): 1.3098717
• Log P: 1.3211082
• Molar Refractivity: 67.8715 cm^3
• Polarizability: 25.271221 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant