4-fluoro-2-nitro-5-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 254283
• Molecular Formular: C9H7FN4O2
• Molecular Mass: 222.1758832
• Monoisotopic Mass: 222.0553037
• SMILES: c1([N+](=O)[O-])cc(c(n2nccc2)cc1N)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1n1cccn1)N
• InChI: InChI=1S/C9H7FN4O2/c10-6-4-9(14(15)16)7(11)5-8(6)13-3-1-2-12-13/h1-5H,11H2
• InChIKey: GRMJVAQREPBDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitro-5-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-fluoro-2-nitro-5-(pyrazol-1-yl)aniline
• Synonyms: 4-fluoro-2-nitro-5-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD09802122
• PubChem SID: 164310193
• PubChem CID: 17517624

CALCULATED PROPERTIES

• Acid pKa: 15.553267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9627705
• LogD (pH = 7.4): 1.9628239
• Log P: 1.9628245
• Molar Refractivity: 56.6612 cm^3
• Polarizability: 20.190134 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%