3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 276955
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(ncc(c1)C)c1c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)n1ncc(c1)C
• InChI: InChI=1S/C10H10FN3/c1-7-5-13-14(6-7)10-3-2-8(12)4-9(10)11/h2-6H,12H2,1H3
• InChIKey: ZOCYAVCCCBDDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(4-methylpyrazol-1-yl)aniline
• Synonyms: 3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08699596
• PubChem SID: 164332865
• PubChem CID: 19627200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8680803
• LogD (pH = 7.4): 1.8860279
• Log P: 1.8862617
• Molar Refractivity: 54.3777 cm^3
• Polarizability: 19.963839 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%