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

• ChemBase ID: 236564
• Molecular Formular: C11H11F2N3O
• Molecular Mass: 239.2213464
• Monoisotopic Mass: 239.08701843
• SMILES: c1(c([nH]nc1C)N)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1c(C)n[nH]c1N)F
• InChI: InChI=1S/C11H11F2N3O/c1-6-9(10(14)16-15-6)7-2-4-8(5-3-7)17-11(12)13/h2-5,11H,1H3,(H3,14,15,16)
• InChIKey: RAJRUCIHRXQMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11208950
• PubChem SID: 164292474
• PubChem CID: 43157561

CALCULATED PROPERTIES

• Acid pKa: 14.922425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0655682
• LogD (pH = 7.4): 2.085221
• Log P: 2.0854774
• Molar Refractivity: 59.8989 cm^3
• Polarizability: 22.932058 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%