1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H22F5N3O3S — CID 166528600

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C(F)(F)F
InChIInChI=1S/C20H22F5N3O3S/c1-12-16(20(23,24)25)17(28(27-12)11-13-6-8-19(21,22)9-7-13)18(29)26-14-4-3-5-15(10-14)32(2,30)31/h3-5,10,13H,6-9,11H2,1-2H3,(H,26,29)
InChIKeyLVNMNPGYVGQZDY-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.69
Rot. Bonds5

About 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528600) has the molecular formula C20H22F5N3O3S and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528600
Molecular FormulaC20H22F5N3O3S
Molecular Weight479.47 g/mol
Exact Mass479.13
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C(F)(F)F
InChIInChI=1S/C20H22F5N3O3S/c1-12-16(20(23,24)25)17(28(27-12)11-13-6-8-19(21,22)9-7-13)18(29)26-14-4-3-5-15(10-14)32(2,30)31/h3-5,10,13H,6-9,11H2,1-2H3,(H,26,29)
InChIKeyLVNMNPGYVGQZDY-UHFFFAOYSA-N
XLogP4.69
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239583
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
5-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridazine-3-carboxamide
CID 166528496
2-[(4,4-difluorocyclohexyl)methyl]-4,5-dimethyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 175828619
methyl 4-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylpyridine-2-carboxylate
CID 166528486
5-[[1-[(3,3-difluorocyclopentyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-3-carboxamide
CID 172751835
2-[[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-fluoropyridine-4-carboxamide
CID 166528850
N-(3-aminosulfanylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-4-(difluoromethyl)-3-methylpyrazole-5-carboxamide
CID 166528879
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-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334433

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528600) is 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is Cc1nn(CC2CCC(F)(F)CC2)c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C(F)(F)F.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LVNMNPGYVGQZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O3S/c1-12-16(20(23,24)25)17(28(27-12)11-13-6-8-19(21,22)9-7-13)18(29)26-14-4-3-5-15(10-14)32(2,30)31/h3-5,10,13H,6-9,11H2,1-2H3,(H,26,29).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 479.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).