3-Amino-4-cyano-5-cyanomethylpyrazole

HCID 95185

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Basic information

CAS: 54711-21-6
Standard SMILES: N#CCc1[nH]nc(N)c1C#N
InChIKey: GSXISOIYTHIBLC-UHFFFAOYSA-N
Molecular formula: C6H5N5
Average molar mass: 147.14 g/mol
Monoisotopic mass: 147.05449516

Names & identifiers

Preferred name: 3-Amino-4-cyano-5-cyanomethylpyrazole
IUPAC: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile
English name: 5-AMINO-4-CYANO-3-CYANOMETHYLPYRAZOLE
Molecular formula: C6H5N5
Molecular weight: 147.14

Names & synonyms

54711-21-65-Amino-4-cyano-3-(cyanomethyl)pyrazole1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-3-Cyanomethyl-4-cyano-5-aminopyrazole5-Amino-4-cyano-1H-pyrazole-3-acetonitrile4-Pyrazolecarbonitrile, 5-amino-3-cyanomethyl-5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrileEINECS 259-299-3BGX2I4IB38NSC 224783-amino-4-cyano-5-cyanomethylpyrazoleAI3-61179

Show more names

5-AMINO-3-(CYANOMETHYL)-1H-PYRAZOLE-4-CARBONITRILEEOS-61784TOSLAB 27207AKOS B020886AURORA 15184AKOS BBS-00000167CBI-BB ZERO/005041ART-CHEM-BB B020886OTAVA-BB BB7011400093

NSC-22478DTXSID50203180PYRAZOLE-3-ACETONITRILE, 5-AMINO-4-CYANO-RefChem:497258DTXCID50125671259-299-35-Amino-4-cyano-3-cyanomethylpyrazole3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile

Database identifiers

CAS: 54711-21-6
PubChem CID: 95185
DTXSID: DTXSID50203180
UNII: BGX2I4IB38
EC Number: 259-299-3
Nikkaji: J113.433G

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 198 · 198-200°C
Boiling point: 520.9 · 520.9±50.0 °C(Predicted)
Density: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 10.3 · 10.30±0.50(Predicted)
form: solid
color: Off-white
CAS DataBase Reference: 54711 · 54711-21-6(CAS DataBase Reference)
FDA UNII: 2 I4IB38 · BGX2I4IB38
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 300 · H300+H310+H330-H412
Precautionary statements: 260 · P260-P264-P273-P280-P284-P302+P352
Hazard Codes: Xi
Risk Statements: 23 · 23/24/25
Safety Statements: 26 · 26-36
RIDADR: 3276 · 3276
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 3276
hs_code: 2933199090
risk_code: 23/24/25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H300+H310+H330-H412
Precautionary statements: P260-P264-P273-P280-P284-P302+P352

Chemistry & industry

Applications

Uses5-Amino-4-cyano-3-(cyanomethyl)pyrazole is a useful research reagent for the preparation of other aminopyrazole and pyrazolopyridine derivatives with anxiolytic activity for the treatment of anxiety related disorders.