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

• ChemBase ID: 31315
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: c1(c2nc(sc2)N)c(n(nc1)C)C
• Canonical SMILES: Nc1scc(n1)c1cnn(c1C)C
• InChI: InChI=1S/C8H10N4S/c1-5-6(3-10-12(5)2)7-4-13-8(9)11-7/h3-4H,1-2H3,(H2,9,11)
• InChIKey: JVSXGQJCOWEOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,5-Dimethyl-1H-pyrazol-4-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD04969956
• PubChem SID: 160994622
• PubChem CID: 6485377

CALCULATED PROPERTIES

• Acid pKa: 16.622816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.135985
• LogD (pH = 7.4): 1.147708
• Log P: 1.1478597
• Molar Refractivity: 64.2574 cm^3
• Polarizability: 20.522018 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false