N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

C19H22F3N3O3S2 — CID 31548113

IUPACN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O3S2/c1-12-17(13(2)25(23-12)15-8-9-30(27,28)11-15)10-24(3)18(26)14-4-6-16(7-5-14)29-19(20,21)22/h4-7,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyNXJBILWHWNIOQG-OAHLLOKOSA-N
MW461.53 g/mol
LogP3.74
Rot. Bonds5

About N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide

N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 31548113) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
PubChem CID31548113
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC NameN-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3O3S2/c1-12-17(13(2)25(23-12)15-8-9-30(27,28)11-15)10-24(3)18(26)14-4-6-16(7-5-14)29-19(20,21)22/h4-7,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyNXJBILWHWNIOQG-OAHLLOKOSA-N
XLogP3.74
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
tert-butyl N-[4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]phenyl]carbamate
CID 41438657
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(5-methylpyrazol-1-yl)benzamide
CID 17429870
4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31548713
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17411404
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8533606

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide (CID 31548113) is N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is NXJBILWHWNIOQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22F3N3O3S2/c1-12-17(13(2)25(23-12)15-8-9-30(27,28)11-15)10-24(3)18(26)14-4-6-16(7-5-14)29-19(20,21)22/h4-7,15H,8-11H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide?
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 461.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 31548113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).