methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 249254
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2O2/c1-8-4-5-10(6-9(8)2)11-7-12(15-14-11)13(16)17-3/h4-7H,1-3H3,(H,14,15)
• InChIKey: KKTZMJBNTHXASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(3,4-dimethylphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 164305164
• PubChem CID: 37912346

CALCULATED PROPERTIES

• Acid pKa: 8.607478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2604873
• LogD (pH = 7.4): 3.235352
• Log P: 3.2608263
• Molar Refractivity: 66.4948 cm^3
• Polarizability: 26.045938 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%