methyl 3-(1H-pyrazol-1-yl)benzoate

• ChemBase ID: 71806
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cc(ccc1)C(=O)OC)n1nccc1
• Canonical SMILES: COC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-5-10(8-9)13-7-3-6-12-13/h2-8H,1H3
• InChIKey: FNFWFAVDUMMRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(pyrazol-1-yl)benzoate
• Synonyms: Methyl 3-(1H-pyrazol-1-yl)benzoate

Database IDs

• PubChem SID: 162103747
• PubChem CID: 11171669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0624843
• LogD (pH = 7.4): 2.0625405
• Log P: 2.0625412
• Molar Refractivity: 56.445 cm^3
• Polarizability: 21.822777 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT