3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 115287
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: n1(c2nc(cs2)c2ccccc2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C13H12N4S/c1-9-7-12(14)17(16-9)13-15-11(8-18-13)10-5-3-2-4-6-10/h2-8H,14H2,1H3
• InChIKey: UFLJUMQTUAPAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986443
• PubChem SID: 162100005
• PubChem CID: 33676802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8208706
• LogD (pH = 7.4): 2.8268414
• Log P: 2.8269181
• Molar Refractivity: 72.4108 cm^3
• Polarizability: 28.36367 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.42

Product Information

• Purity: 95+%