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

• ChemBase ID: 115289
• Molecular Formular: C14H14N4S
• Molecular Mass: 270.35276
• Monoisotopic Mass: 270.09391747
• SMILES: n1(c2nc(cs2)c2ccc(cc2)C)c(cc(n1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)n1nc(cc1N)C
• InChI: InChI=1S/C14H14N4S/c1-9-3-5-11(6-4-9)12-8-19-14(16-12)18-13(15)7-10(2)17-18/h3-8H,15H2,1-2H3
• InChIKey: JLXBBNUOGILOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986445
• PubChem SID: 162100006
• PubChem CID: 33676808

CALCULATED PROPERTIES

• Polarizability: 30.1276 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.334292
• LogD (pH = 7.4): 3.3402627
• Log P: 3.3403394
• Molar Refractivity: 77.452 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.718

Product Information

• Purity: 95+%