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

• ChemBase ID: 244172
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1(c2nccs2)nc(cc1)N
• Canonical SMILES: Nc1ccn(n1)c1nccs1
• InChI: InChI=1S/C6H6N4S/c7-5-1-3-10(9-5)6-8-2-4-11-6/h1-4H,(H2,7,9)
• InChIKey: QFIXGAORNPCSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14594762
• PubChem SID: 164300082
• PubChem CID: 61177157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1663297
• LogD (pH = 7.4): 1.1676222
• Log P: 1.1676387
• Molar Refractivity: 44.1153 cm^3
• Polarizability: 15.708647 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%