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

• ChemBase ID: 115295
• Molecular Formular: C11H10N4S2
• Molecular Mass: 262.3539
• Monoisotopic Mass: 262.03468834
• SMILES: n1(c2nc(c3sccc3)cs2)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1scc(n1)c1cccs1
• InChI: InChI=1S/C11H10N4S2/c1-7-5-10(12)15(14-7)11-13-8(6-17-11)9-3-2-4-16-9/h2-6H,12H2,1H3
• InChIKey: WUMUXVAIQZIREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986450
• PubChem SID: 162101259
• PubChem CID: 33676830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5980232
• LogD (pH = 7.4): 2.6039894
• Log P: 2.6040661
• Molar Refractivity: 69.3007 cm^3
• Polarizability: 27.041636 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.6

Product Information

• Purity: 94%