5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
Basic information
- CAS
7152-40-1- Standard SMILES
N#CCc1nn(-c2ccccc2)c(N)c1C#N- InChIKey
GUHSDYKJSKLWJF-UHFFFAOYSA-N- Molecular formula
- C12H9N5
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.08579531
Names & identifiers
- Preferred name
- 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
- IUPAC
- 5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile
- English name
- 5-Amino-4-cyano-3-cyanomethyl-1-phenylpyrazole
- Molecular formula
- C12H9N5
- Molecular weight
- 223.23
Names & synonyms
5-AMINO-4-CYANO-3-CYANOMETHYL-1-PHENYLPYRAZOLENSC224945-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrileEINECS 230-496-6NSC 22494BRN 0217441NSC-224942C59BX2079UNII-2C59BX2079DTXSID602217595-25-17-00107 (Beilstein Handbook Reference)PYRAZOLE-3-ACETONITRILE, 5-AMINO-4-CYANO-1-PHENYL-
Show more names
AKOS B029199AKOS BBS-00000168TIMTEC-BB SBB0033325-AMINO-4-CYANO-3-CYANOMETHYL-1-PHENYLPY1-phenyl-3-cyanomethyl-4-cyano-5-aminopyrazole(5-AMINO-4-CYANO-1-PHENYLPYRAZOL-3-YL)ACETONITRILE5-Amino-4-cyano-3-cyanomethyl-1-phenyl-1H-pyrazole,
RefChem:198863DTXCID40144250GUHSDYKJSKLWJF-UHFFFAOYSA-N7152-40-15-amino-3-(cyanomethyl)-1-phenyl-1H-pyrazole-4-carbonitrile5-Amino-4-cyano-1-phenyl-3-pyrazoleacetonitrile5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-
Database identifiers
- CAS
7152-40-1- PubChem CID
- 81585
- DTXSID
DTXSID60221759- ChEMBL
CHEMBL1607662- UNII
- 2C59BX2079
- EC Number
- 230-496-6
- Nikkaji
- J51.209E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Melting point
- 164 · 164-165°C
- Boiling point
- 354.52 °C · 354.52°C (rough estimate)
- Density
- 1.295 · 1.2950 (rough estimate)
- refractive index
- 1.661 · 1.6610 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -1 · -1+-.0.10(Predicted)
- Appearance
- Brown to reddish brown Solid
- BRN
- 217441 · 217441
- CAS DataBase Reference
- 7152 · 7152-40-1(CAS DataBase Reference)
- FDA UNII
- 2 C59BX2079 · 2C59BX2079
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- T
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (88.6%)
Safety data
- rtecs
- UQ6260000
- ridadr
- 3276
- risk_code
- 22-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-36/37-45-36/37/39-28-27
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Related reactions
1 records
Compound notes
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