Basic information
- CAS
5394-41-2- Standard SMILES
N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1N- InChIKey
OAPYCPXMCXWPHI-UHFFFAOYSA-N- Molecular formula
- C10H7N5O2
- Average molar mass
- 229.19 g/mol
- Monoisotopic mass
- 229.05997448
Names & identifiers
- Preferred name
- 5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 5-amino-1-(4-nitrophenyl)pyrazole-4-carbonitrile
- English name
- 5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
- Molecular formula
- C10H7N5O2
- Molecular weight
- 229.2
Names & synonyms
5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrileDTXSID702772625-amino-1-{4-nitrophenyl}-1H-pyrazole-4-carbonitrileRefChem:531991DTXCID60228420999-875-85394-41-25-amino-1-(4-nitrophenyl)pyrazole-4-carbonitrileMFCD00052885CHEMBL460379NSC1397SCHEMBL5860236
Show more names
BUTTPARK 51\09-673-AMINO-4-CYANO-1-(4-NITROPHENYL)PYRAZOLE5-amino-4-cyano-1 - (4-nitrophenyl) pyrazole5-azanyl-1-(4-nitrophenyl)pyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 5-amino-1-(4-nitrophenyl)-
NSC-1397BDBM50242760SBB063799STL582241AKOS000260137FD10520SY109953DB-052434
Database identifiers
- CAS
5394-41-2- PubChem CID
- 219732
- DTXSID
DTXSID70277262
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 191 · 191-193
- Boiling point
- 492.3 · 492.3±40.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- -2.01 · -2.01±0.10(Predicted)
- Appearance
- Yellow to orange Solid
- InChI
- InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2
- InChIKey
- OAPYCPXMCXWPHI-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=C([N+]([O-])=O)C=C2)C(N)=C(C#N)C=N1
- CAS DataBase Reference
- 5394 · 5394-41-2(CAS DataBase Reference)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933199090
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers30 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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