1-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 92754
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1cccn1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H10N2O/c1-13-10-5-3-9(4-6-10)12-8-2-7-11-12/h2-8H,1H3
• InChIKey: HATADCJHNNRIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)pyrazole
• Synonyms: 1-(4-Methoxyphenyl)-1H-pyrazole 98%; 1-(4-methoxyphenyl)-1H-pyrazole

Database IDs

• CAS Number: 35715-67-4
• MDL Number: MFCD09033531
• PubChem SID: 162079452
• PubChem CID: 12238131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.901336
• LogD (pH = 7.4): 1.9013923
• Log P: 1.901393
• Molar Refractivity: 50.8829 cm^3
• Polarizability: 19.927414 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.372

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%