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

• ChemBase ID: 263354
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c1(c2c([nH]nc2)N)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)c1cn[nH]c1N
• InChI: InChI=1S/C7H8N4S/c1-4-3-12-7(10-4)5-2-9-11-6(5)8/h2-3H,1H3,(H3,8,9,11)
• InChIKey: NKIPKFWIXYDXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07357374
• PubChem SID: 164319264
• PubChem CID: 16788899

CALCULATED PROPERTIES

• Acid pKa: 12.126177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35154748
• LogD (pH = 7.4): 0.3527052
• Log P: 0.35272807
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 18.108809 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%