1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one

C14H16F3N3O3S — CID 4962939

IUPAC1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
SMILESCc1c(NCCS(=O)(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C14H16F3N3O3S/c1-10-12(18-8-9-24(22,23)14(15,16)17)13(21)20(19(10)2)11-6-4-3-5-7-11/h3-7,18H,8-9H2,1-2H3
InChIKeySKZGOXDBKQEKLC-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.83
Rot. Bonds5

About 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one (PubChem CID 4962939) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
PubChem CID4962939
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
SMILESCc1c(NCCS(=O)(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C14H16F3N3O3S/c1-10-12(18-8-9-24(22,23)14(15,16)17)13(21)20(19(10)2)11-6-4-3-5-7-11/h3-7,18H,8-9H2,1-2H3
InChIKeySKZGOXDBKQEKLC-UHFFFAOYSA-N
XLogP1.83
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
CID 175754430
CID 175754430
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one (CID 4962939) is 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one is Cc1c(NCCS(=O)(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one?
The InChIKey is SKZGOXDBKQEKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-10-12(18-8-9-24(22,23)14(15,16)17)13(21)20(19(10)2)11-6-4-3-5-7-11/h3-7,18H,8-9H2,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one has a molecular weight of 363.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one is sourced from PubChem (CID 4962939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).