5-amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 50682
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: c1(c(n(nc1C)C)N)C#N
• Canonical SMILES: N#Cc1c(C)nn(c1N)C
• InChI: InChI=1S/C6H8N4/c1-4-5(3-7)6(8)10(2)9-4/h8H2,1-2H3
• InChIKey: FZJSBIMCUGPBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1,3-dimethylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile; 5-Amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 54820-92-7
• MDL Number: MFCD00128277
• PubChem SID: 162055445
• PubChem CID: 219870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3551409
• LogD (pH = 7.4): -0.3511143
• Log P: -0.35106272
• Molar Refractivity: 49.2282 cm^3
• Polarizability: 13.653648 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C; 193 - 195 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: >95%; 95%