methyl 2-methoxy-4-(1H-pyrazol-1-yl)benzoate

• ChemBase ID: 804784
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(C(=O)OC)c(cc(cc1)n1nccc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)n1cccn1
• InChI: InChI=1S/C12H12N2O3/c1-16-11-8-9(14-7-3-6-13-14)4-5-10(11)12(15)17-2/h3-8H,1-2H3
• InChIKey: FBVZCRGMBQOUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-4-(1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-methoxy-4-(pyrazol-1-yl)benzoate
• Synonyms: METHYL 2-METHOXY-4-(1H-PYRAZOL-1-YL)BENZOATE

Database IDs

• CAS Number: 858523-28-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9048129
• LogD (pH = 7.4): 1.9048693
• Log P: 1.90487
• Molar Refractivity: 62.9082 cm^3
• Polarizability: 24.351656 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%