1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 235278
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(C(=O)C)ccc1OC)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C(=O)C
• InChI: InChI=1S/C13H14N2O2/c1-10(16)11-4-5-13(17-2)12(8-11)9-15-7-3-6-14-15/h3-8H,9H2,1-2H3
• InChIKey: HCJKTUBHEGVTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12057775
• PubChem SID: 164291188
• PubChem CID: 43789505

CALCULATED PROPERTIES

• Acid pKa: 16.258175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5254322
• LogD (pH = 7.4): 1.5255537
• Log P: 1.5255553
• Molar Refractivity: 76.44 cm^3
• Polarizability: 24.741722 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%