3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide

C20H19F7N4O2S — CID 171800595

IUPAC3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2CC2C(F)(F)F)c1
InChIInChI=1S/C20H19F7N4O2S/c1-34(28,33)12-4-2-3-11(8-12)29-17(32)15-14(20(25,26)27)16(18(21)5-6-18)30-31(15)9-10-7-13(10)19(22,23)24/h2-4,8,10,13,28H,5-7,9H2,1H3,(H,29,32)
InChIKeyOPJQJUMCNPJVJC-UHFFFAOYSA-N
MW512.45 g/mol
LogP5.35
Rot. Bonds6

About 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide

3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide (PubChem CID 171800595) has the molecular formula C20H19F7N4O2S and a molecular weight of 512.45 g/mol. Its IUPAC name is 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide
PubChem CID171800595
Molecular FormulaC20H19F7N4O2S
Molecular Weight512.45 g/mol
Exact Mass512.11
IUPAC Name3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2CC2C(F)(F)F)c1
InChIInChI=1S/C20H19F7N4O2S/c1-34(28,33)12-4-2-3-11(8-12)29-17(32)15-14(20(25,26)27)16(18(21)5-6-18)30-31(15)9-10-7-13(10)19(22,23)24/h2-4,8,10,13,28H,5-7,9H2,1H3,(H,29,32)
InChIKeyOPJQJUMCNPJVJC-UHFFFAOYSA-N
XLogP5.35
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800757
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800604
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800805
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
3-methyl-N-[3-[methyl(dimethylidene)-λ6-sulfanyl]phenyl]-1-(oxetan-2-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528395
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800641
1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800789
N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800504
3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800484
5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124466

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide (CID 171800595) is 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2CC2C(F)(F)F)c1.
What is the InChIKey of 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide?
The InChIKey is OPJQJUMCNPJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7N4O2S/c1-34(28,33)12-4-2-3-11(8-12)29-17(32)15-14(20(25,26)27)16(18(21)5-6-18)30-31(15)9-10-7-13(10)19(22,23)24/h2-4,8,10,13,28H,5-7,9H2,1H3,(H,29,32).
What are the key properties of 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide?
3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide has a molecular weight of 512.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorocyclopropyl)-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171800595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).