5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 245179
• Molecular Formular: C7H5N5S
• Molecular Mass: 191.2131
• Monoisotopic Mass: 191.02656619
• SMILES: n1(c(c(cn1)C#N)N)c1nccs1
• Canonical SMILES: N#Cc1cnn(c1N)c1nccs1
• InChI: InChI=1S/C7H5N5S/c8-3-5-4-11-12(6(5)9)7-10-1-2-13-7/h1-2,4H,9H2
• InChIKey: QWTWCDPUVIRZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD20701752
• PubChem SID: 164301089
• PubChem CID: 57423273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5184126
• LogD (pH = 7.4): 0.51856637
• Log P: 0.51856834
• Molar Refractivity: 48.7767 cm^3
• Polarizability: 17.582787 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.173

Product Information

• Purity: 95%