3-[3-(difluoromethoxy)phenyl]-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 237132
• Molecular Formular: C11H11F2N3O
• Molecular Mass: 239.2213464
• Monoisotopic Mass: 239.08701843
• SMILES: c1(c(n[nH]c1N)c1cc(OC(F)F)ccc1)C
• Canonical SMILES: FC(Oc1cccc(c1)c1n[nH]c(c1C)N)F
• InChI: InChI=1S/C11H11F2N3O/c1-6-9(15-16-10(6)14)7-3-2-4-8(5-7)17-11(12)13/h2-5,11H,1H3,(H3,14,15,16)
• InChIKey: VPZUYFLALCRPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(difluoromethoxy)phenyl]-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(difluoromethoxy)phenyl]-4-methyl-2H-pyrazol-3-amine
• Synonyms: 3-[3-(difluoromethoxy)phenyl]-4-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11209027
• PubChem SID: 164293042
• PubChem CID: 43157726

CALCULATED PROPERTIES

• Acid pKa: 15.495909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.847118
• LogD (pH = 7.4): 2.8532996
• Log P: 2.853379
• Molar Refractivity: 59.9766 cm^3
• Polarizability: 22.937431 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%