N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C18H20F3N3O4S — CID 167239510

IUPACN-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CCOCC2)c1
InChIInChI=1S/C18H20F3N3O4S/c1-29(26,27)14-4-2-3-13(9-14)23-17(25)16-15(18(19,20)21)10-22-24(16)11-12-5-7-28-8-6-12/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,25)
InChIKeyFKFRJHRFMCMUTR-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.98
Rot. Bonds5

About N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167239510) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167239510
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC NameN-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CCOCC2)c1
InChIInChI=1S/C18H20F3N3O4S/c1-29(26,27)14-4-2-3-13(9-14)23-17(25)16-15(18(19,20)21)10-22-24(16)11-12-5-7-28-8-6-12/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,25)
InChIKeyFKFRJHRFMCMUTR-UHFFFAOYSA-N
XLogP2.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 171772052
1-(spiro[2.3]hexan-5-ylmethyl)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772230
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528600
7-methyl-2-(oxan-4-ylmethyl)-N-(3-sulfamoylphenyl)indazole-3-carboxamide
CID 171771986
1-(cyclohexylmethyl)-3-methyl-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334327
3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528395
1-(1-benzylpiperidin-4-yl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 11398037
4-[[3-cyclopropyl-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528561
1-(1-bicyclo[2.1.1]hexanylmethyl)-N-(1-methylsulfonylpyrazol-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772184
3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622433
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide
CID 171800595

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 167239510) is N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)cnn2CC2CCOCC2)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FKFRJHRFMCMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-29(26,27)14-4-2-3-13(9-14)23-17(25)16-15(18(19,20)21)10-22-24(16)11-12-5-7-28-8-6-12/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,25).
What are the key properties of N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).