3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C19H22F3N3O2S — CID 166528395

IUPAC3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=S(=C)(C)c1cccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCO2)c1
InChIInChI=1S/C19H22F3N3O2S/c1-12-16(19(20,21)22)17(25(24-12)11-14-8-9-27-14)18(26)23-13-6-5-7-15(10-13)28(2,3)4/h5-7,10,14H,2-3,8-9,11H2,1,4H3,(H,23,26)
InChIKeyLEPZWHOQLSLJAK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.91
Rot. Bonds5

About 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528395) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528395
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=S(=C)(C)c1cccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCO2)c1
InChIInChI=1S/C19H22F3N3O2S/c1-12-16(19(20,21)22)17(25(24-12)11-14-8-9-27-14)18(26)23-13-6-5-7-15(10-13)28(2,3)4/h5-7,10,14H,2-3,8-9,11H2,1,4H3,(H,23,26)
InChIKeyLEPZWHOQLSLJAK-UHFFFAOYSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528600
1-(cyclohexylmethyl)-3-methyl-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334327
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239583
4-[[3-methyl-1-[(3,3,4,4-tetrafluorocyclopentyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528852
3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide
CID 171800595
N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239510
N-(3-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 171772052
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800604
7-methyl-2-(oxan-4-ylmethyl)-N-(3-sulfamoylphenyl)indazole-3-carboxamide
CID 171771986
N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800504
5-[[1-[(3,3-difluorocyclopentyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxamide
CID 172751835
7-fluoro-2-(oxan-2-ylmethyl)-N-(2-sulfamoyl-4-pyridinyl)indazole-3-carboxamide
CID 171771964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528395) is 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is C=S(=C)(C)c1cccc(NC(=O)c2c(C(F)(F)F)c(C)nn2CC2CCO2)c1.
What is the InChIKey of 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LEPZWHOQLSLJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-12-16(19(20,21)22)17(25(24-12)11-14-8-9-27-14)18(26)23-13-6-5-7-15(10-13)28(2,3)4/h5-7,10,14H,2-3,8-9,11H2,1,4H3,(H,23,26).
What are the key properties of 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).