3-amino-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 144201
• Molecular Formular: C5H6N4S
• Molecular Mass: 154.19294
• Monoisotopic Mass: 154.03131721
• SMILES: CSc1c(c(n[nH]1)N)C#N
• Canonical SMILES: CSc1[nH]nc(c1C#N)N
• InChI: InChI=1S/C5H6N4S/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)
• InChIKey: IUVUVQGOSHLPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
• Synonyms: 3-Amino-4-cyano-5-(methylthio)pyrazole; 3-Amino-5-(methylthio)-1H-pyrazole-4-carbonitrile; 3-Amino-5-(methylthio)pyrazole-4-carbonitrile; 3-Amino-4-cyano-5-methylthio-1H-pyrazole; 3-Amino-5-methylthio-1H-pyrazole-4-carbonitrile; 3-氨基-5-(甲基硫代)吡唑-4-腈

Database IDs

• CAS Number: 72760-85-1
• MDL Number: MFCD00052745
• PubChem SID: 162238418
• PubChem CID: 736200

CALCULATED PROPERTIES

• Acid pKa: 13.255078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61553544
• LogD (pH = 7.4): 0.6165521
• Log P: 0.6165657
• Molar Refractivity: 42.4931 cm^3
• Polarizability: 15.033029 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-152 °C; 148-150°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6N4S

DETAILS

Sigma Aldrich - 732648

Packaging
250 mg in glass bottle