4-(3-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 814644
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: [nH]1ncc(c1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C10H10N2O/c1-13-10-4-2-3-8(5-10)9-6-11-12-7-9/h2-7H,1H3,(H,11,12)
• InChIKey: WKGQODOYMYFWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(3-methoxyphenyl)-1H-pyrazole
• Synonyms: 4-(3-methoxyphenyl)-1H-pyrazole

Database IDs

• CAS Number: 1196152-70-1

CALCULATED PROPERTIES

• Acid pKa: 14.528692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7669015
• LogD (pH = 7.4): 1.7669828
• Log P: 1.7669839
• Molar Refractivity: 51.3448 cm^3
• Polarizability: 20.63129 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%