| CAS Number | 106368-32-5 |
| Catalog Number | AG008ZFG(AGN-PC-03FR9F) |
| Chemical Name | 5-Amino-1-(4-(methylsulfonyl)phenyl)-1H-pyrazole-4-carbonitrile |
| IUPAC Name | 5-amino-1-(4-methylsulfonylphenyl)pyrazole-4-carbonitrile |
| InChI | InChI=1S/C11H10N4O2S/c1-18(16,17)10-4-2-9(3-5-10)15-11(13)8(6-12)7-14-15/h2-5,7H,13H2,1H3 |
| InChI Key | KZDIEUIKKWXKDQ-UHFFFAOYSA-N |
| MDL Number | MFCD00128344 |
| Molecular Formula | C11H10N4O2S |
| Molecular Weight | 262.2877 |
| SMILES | CS(=O)(=O)C1=CC=C(C=C1)N1N=CC(C#N)=C1N |
| Synonyms | 5-Amino-1-(4-(methylsulfonyl)phenyl)-1H-pyrazole-4-carbonitrile,
106368-32-5,
AK137008,
5-amino-1-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carbonitrile,
SCHEMBL1245336,
DTXSID50618139,
KZDIEUIKKWXKDQ-UHFFFAOYSA-N,
MFCD00128344,
ZINC15442688,
AKOS022171662,
DS-5648,
MCULE-8099648421,
AJ-67416,
EN002165,
AX8258576,
Z235263809,
5-amino-1-(4-methanesulfonylphenyl)-1H-pyrazole-4-carbonitrile,
5-amino-1-(4-methanesulfonyl-phenyl)-1H-pyrazole-4-carbonitrile,
5-Amino-1-[4-(methanesulfonyl)phenyl]-1H-pyrazole-4-carbonitrile,
|
| Complexity | 441 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.287g/mol |
| Monoisotopic Mass | 262.052g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H332-H335
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Packing Group
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Precautionary statements
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P261-P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number