1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 115288
• Molecular Formular: C13H11FN4S
• Molecular Mass: 274.3166432
• Monoisotopic Mass: 274.06884559
• SMILES: n1(c2nc(cs2)c2ccc(cc2)F)c(cc(n1)C)N
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)n1nc(cc1N)C
• InChI: InChI=1S/C13H11FN4S/c1-8-6-12(15)18(17-8)13-16-11(7-19-13)9-2-4-10(14)5-3-9/h2-7H,15H2,1H3
• InChIKey: OPLHUUBQKXILFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-amine
• Synonyms: 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11986444
• PubChem SID: 162100055
• PubChem CID: 33676805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9635725
• LogD (pH = 7.4): 2.9695432
• Log P: 2.96962
• Molar Refractivity: 72.6272 cm^3
• Polarizability: 28.023172 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.573

Product Information

• Purity: 95+%