methyl 4-(1H-pyrazol-1-ylmethyl)benzoate

• ChemBase ID: 92628
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1cccn1Cc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C12H12N2O2/c1-16-12(15)11-5-3-10(4-6-11)9-14-8-2-7-13-14/h2-8H,9H2,1H3
• InChIKey: VMCQOZFWPDOGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-pyrazol-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(pyrazol-1-ylmethyl)benzoate
• Synonyms: methyl 4-(1H-pyrazol-1-ylmethyl)benzoate; Methyl 4-(1H-pyrazol-1-ylmethyl)benzoate 97%

Database IDs

• CAS Number: 397328-86-8
• MDL Number: MFCD08435918
• PubChem SID: 162079326
• PubChem CID: 23510322

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: 22.910313 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44.5-49°C

Product Information

• Purity: 97%