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

• ChemBase ID: 123110
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: n1c(c2cc(c(cc2)OC)F)cc[nH]1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1
• InChI: InChI=1S/C10H9FN2O/c1-14-10-3-2-7(6-8(10)11)9-4-5-12-13-9/h2-6H,1H3,(H,12,13)
• InChIKey: ADNIOGXUTOPEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217463
• PubChem CID: 20110100

CALCULATED PROPERTIES

• Acid pKa: 14.822297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2953627
• LogD (pH = 7.4): 2.295534
• Log P: 2.2955363
• Molar Refractivity: 51.1892 cm^3
• Polarizability: 20.247982 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true