5-Amino-4-cyano-1-methyl-1H-pyrazole-3-acetonitrile
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Basic information
- CAS
53871-49-1- Standard SMILES
Cn1nc(CC#N)c(C#N)c1N- InChIKey
AKNBVYKHUHEZDT-UHFFFAOYSA-N- Molecular formula
- C7H7N5
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.07014524
Names & identifiers
- Preferred name
- 5-Amino-4-cyano-1-methyl-1H-pyrazole-3-acetonitrile
- IUPAC
- 5-amino-3-(cyanomethyl)-1-methylpyrazole-4-carbonitrile
- English name
- 5-amino-3-(cyanomethyl)-1-methyl-1H-pyrazole-4-carbonitrile
- Molecular formula
- C7H7N5
- Molecular weight
- 161.16
Names & synonyms
53871-49-15-Amino-4-cyano-1-methyl-1H-pyrazole-3-acetonitrileRefChem:3010325-amino-3-(cyanomethyl)-1-methyl-1H-pyrazole-4-carbonitrileMFCD001159825-amino-3-(cyanomethyl)-1-methylpyrazole-4-carbonitrileMaybridge3_000025SCHEMBL2073225DTXSID801222221HMS1431B03CCG-53844SBB013215
Show more names
1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-methyl-
STK744368AKOS000297175IDI1_011412SY249684ST4105074CS-0314715SR-01000642983-15-amino-3-(cyanomethyl)-1-methyl-pyrazole-4-carbonitrile
Database identifiers
- CAS
53871-49-1- PubChem CID
- 734486
- DTXSID
DTXSID801222221- Nikkaji
- J2.377.758D
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 178 · 178-179 °C(Solv: water (7732-18-5))
- Boiling point
- 428.4 · 428.4±45.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- -0.74 · -0.74±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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