1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 117301
• Molecular Formular: C11H9FN4S
• Molecular Mass: 248.2793632
• Monoisotopic Mass: 248.05319553
• SMILES: n1(c2nc3c(s2)cc(cc3)F)c(cc(n1)C)N
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)n1nc(cc1N)C
• InChI: InChI=1S/C11H9FN4S/c1-6-4-10(13)16(15-6)11-14-8-3-2-7(12)5-9(8)17-11/h2-5H,13H2,1H3
• InChIKey: CDXBNEQKXSVVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
• Synonyms: 1-(6-Fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11007744
• PubChem SID: 162101970
• PubChem CID: 27477411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4119115
• LogD (pH = 7.4): 2.4179006
• Log P: 2.4179773
• Molar Refractivity: 63.7253 cm^3
• Polarizability: 24.612215 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.171

Product Information

• Purity: 95+%