4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluoroaniline

• ChemBase ID: 58095
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1c(c(ccc1N)n1nc(cc1C)C)F
• Canonical SMILES: Nc1ccc(c(c1)F)n1nc(cc1C)C
• InChI: InChI=1S/C11H12FN3/c1-7-5-8(2)15(14-7)11-4-3-9(13)6-10(11)12/h3-6H,13H2,1-2H3
• InChIKey: SOMUJVAHUCSAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluoroaniline
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-3-fluoroaniline
• Synonyms: [4-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]-amine; 4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluoroaniline

Database IDs

• MDL Number: MFCD08699597
• PubChem SID: 162062858
• PubChem CID: 19627201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6820805
• LogD (pH = 7.4): 1.7034919
• Log P: 1.7037718
• Molar Refractivity: 59.0777 cm^3
• Polarizability: 21.722046 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%