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

• ChemBase ID: 101376
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(nccc1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C12H12N2O2/c1-16-12(15)11-5-2-4-10(8-11)9-14-7-3-6-13-14/h2-8H,9H2,1H3
• InChIKey: DWRSIYURKMHQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 562803-63-8
• MDL Number: MFCD02253850
• PubChem SID: 162087533
• PubChem CID: 18525880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1289327
• LogD (pH = 7.4): 2.1290543
• Log P: 2.129056
• Molar Refractivity: 71.5993 cm^3
• Polarizability: 22.910149 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%