5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
Basic information
- CAS
51516-70-2- Standard SMILES
N#Cc1cnn(-c2ccc(F)cc2)c1N- InChIKey
SZEJYPAPBGNEMH-UHFFFAOYSA-N- Molecular formula
- C10H7FN4
- Average molar mass
- 202.19 g/mol
- Monoisotopic mass
- 202.0654744
Names & identifiers
- Preferred name
- 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile
- English name
- 5-Amino-4-cyano-1-(4-fluorophenyl)pyrazole
- Molecular formula
- C10H7FN4
- Molecular weight
- 202.19
Names & synonyms
51516-70-25-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrileDTXSID40350950RefChem:300878DTXCID603020175-Amino-4-cyano-1-(4-fluorophenyl)pyrazole5-amino-1-(4-fluorophenyl)pyrazole-4-carbonitrileMFCD00102729Maybridge1_006212MLS000861431SCHEMBL3871259CHEMBL1550367
Show more names
5-Amino-1-(4-fluorophenyl)5-Amino-4-cyano-1-(4-fluorophenyl)-1H-pyrazole5-Amino-4-cyano-1-(4-fluorophenyl)-1H-pyrazole97%5-Amino-4-cyano-1-(4-fluorophenyl)-1H-pyrazole 97%1H-Pyrazole-4-carbonitrile, 5-amino-1-(4-fluorophenyl)-
HMS559C08TIMTEC-BB SBB000407AKOS B029474BUTTPARK 51\09-64SZEJYPAPBGNEMH-UHFFFAOYSA-NHMS2810O22SBB000407STK350786
Database identifiers
- CAS
51516-70-2- PubChem CID
- 688685
- DTXSID
DTXSID40350950- ChEMBL
CHEMBL1550367- EC Number
- 106-985-4
- Nikkaji
- J2.519.438A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 266
Experimental & physicochemical properties
Solubility>30.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 164 · 164-165°C
- Boiling point
- 394.1 · 394.1±37.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- -0.92 · -0.92±0.10(Predicted)
- form
- solid
- Appearance
- Yellow to brown Solid
- InChI
- 1S/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
- InChIKey
- SZEJYPAPBGNEMH-UHFFFAOYSA-N
- SMILES
- Nc1c(cnn1-c2ccc(F)cc2)C#N
- CAS DataBase Reference
- 51516 · 51516-70-2(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, 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
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2933199090
- risk_code
- 20/21/22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05, GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-36/37/39-39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Amino-1-(4-fluorophenyl)pyrazole-4-carbonitrile was used in the preparation of compounds that were shown to have anti-viral activity against TMV.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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