1-(3-fluoropyridin-2-yl)-4-methyl-1H-pyrazol-3-amine

• ChemBase ID: 241577
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: n1(nc(c(c1)C)N)c1ncccc1F
• Canonical SMILES: Fc1cccnc1n1cc(c(n1)N)C
• InChI: InChI=1S/C9H9FN4/c1-6-5-14(13-8(6)11)9-7(10)3-2-4-12-9/h2-5H,1H3,(H2,11,13)
• InChIKey: PBTLTYKYQQZONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridin-2-yl)-4-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(3-fluoropyridin-2-yl)-4-methylpyrazol-3-amine
• Synonyms: 1-(3-fluoropyridin-2-yl)-4-methyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD19639006
• PubChem SID: 164297487
• PubChem CID: 64041331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8560567
• LogD (pH = 7.4): 1.8574861
• Log P: 1.8575044
• Molar Refractivity: 52.8478 cm^3
• Polarizability: 18.450542 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%