4-fluoro-5-(1H-pyrazol-1-yl)benzene-1,2-diamine

• ChemBase ID: 261376
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: c1(n2nccc2)cc(c(cc1F)N)N
• Canonical SMILES: Fc1cc(N)c(cc1n1cccn1)N
• InChI: InChI=1S/C9H9FN4/c10-6-4-7(11)8(12)5-9(6)14-3-1-2-13-14/h1-5H,11-12H2
• InChIKey: IFTULUALGFHJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-(1H-pyrazol-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-fluoro-5-(pyrazol-1-yl)benzene-1,2-diamine
• Synonyms: 4-fluoro-5-(1H-pyrazol-1-yl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD09809686
• PubChem SID: 164317286
• PubChem CID: 18071328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53160954
• LogD (pH = 7.4): 0.54375726
• Log P: 0.5439144
• Molar Refractivity: 54.0369 cm^3
• Polarizability: 19.35594 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%