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

• ChemBase ID: 243780
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1(c2nccs2)ncc(c1)N
• Canonical SMILES: Nc1cnn(c1)c1nccs1
• InChI: InChI=1S/C6H6N4S/c7-5-3-9-10(4-5)6-8-1-2-11-6/h1-4H,7H2
• InChIKey: KQUNLWGKECAGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14594687
• PubChem SID: 164299690
• PubChem CID: 61175059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57303905
• LogD (pH = 7.4): 0.57317936
• Log P: 0.57318115
• Molar Refractivity: 43.8018 cm^3
• Polarizability: 15.715891 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%