1-(4-fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 117300
• Molecular Formular: C11H9FN4S
• Molecular Mass: 248.2793632
• Monoisotopic Mass: 248.05319553
• SMILES: n1(c2nc3c(s2)cccc3F)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C11H9FN4S/c1-6-5-9(13)16(15-6)11-14-10-7(12)3-2-4-8(10)17-11/h2-5H,13H2,1H3
• InChIKey: DHHMLFAKAXKASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-fluoro-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
• Synonyms: 1-(4-Fluoro-1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11007743
• PubChem SID: 162102090
• PubChem CID: 27477403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4119408
• LogD (pH = 7.4): 2.4179008
• Log P: 2.4179773
• Molar Refractivity: 63.7253 cm^3
• Polarizability: 24.61713 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.132

Product Information

• Purity: 95+%