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

• ChemBase ID: 31322
• Molecular Formular: C9H12N4S
• Molecular Mass: 208.28338
• Monoisotopic Mass: 208.0782674
• SMILES: c1(c2nc(sc2)N)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1csc(n1)N
• InChI: InChI=1S/C9H12N4S/c1-3-13-6(2)7(4-11-13)8-5-14-9(10)12-8/h4-5H,3H2,1-2H3,(H2,10,12)
• InChIKey: LHBGSPNAUKTQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)thiazol-2-amine; 4-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD04970211
• PubChem SID: 160994629
• PubChem CID: 6485391

CALCULATED PROPERTIES

• Acid pKa: 16.622747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4928011
• LogD (pH = 7.4): 1.5045161
• Log P: 1.5046676
• Molar Refractivity: 69.006 cm^3
• Polarizability: 22.361364 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false