3-(2-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 87703
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(c2c(cccc2)OC)cc[nH]1
• Canonical SMILES: COc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C10H10N2O/c1-13-10-5-3-2-4-8(10)9-6-7-11-12-9/h2-7H,1H3,(H,11,12)
• InChIKey: KLPGJCMICASHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1H-pyrazole
• Synonyms: 2-(1H-Pyrazol-3-yl)anisole; 3-(2-Methoxyphenyl)-1H-pyrazole

Database IDs

• CAS Number: 59843-63-9
• MDL Number: MFCD02091524
• PubChem SID: 162074743
• PubChem CID: 2736764

CALCULATED PROPERTIES

• Acid pKa: 14.608179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1527488
• LogD (pH = 7.4): 2.1528332
• Log P: 2.1528342
• Molar Refractivity: 50.9728 cm^3
• Polarizability: 20.634737 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold