4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide

C11H18F3N3O2S — CID 119051417

IUPAC4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide
SMILESCC(C)c1nn(C)cc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2S/c1-8(2)10-9(7-17(3)15-10)16-20(18,19)6-4-5-11(12,13)14/h7-8,16H,4-6H2,1-3H3
InChIKeyYOBOGDCZDUUWDP-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.63
Rot. Bonds6

About 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide

4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide (PubChem CID 119051417) has the molecular formula C11H18F3N3O2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide
PubChem CID119051417
Molecular FormulaC11H18F3N3O2S
Molecular Weight313.35 g/mol
Exact Mass313.11
IUPAC Name4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide
SMILESCC(C)c1nn(C)cc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2S/c1-8(2)10-9(7-17(3)15-10)16-20(18,19)6-4-5-11(12,13)14/h7-8,16H,4-6H2,1-3H3
InChIKeyYOBOGDCZDUUWDP-UHFFFAOYSA-N
XLogP2.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluorocyclopentyl)-N-[1-(1-methylpyrazol-3-yl)ethyl]methanesulfonamide
CID 128776304
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethyl-1-(2-methylpropyl)pyrazol-4-amine
CID 164639098
(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 164640428
1-(2,2-Difluoroethyl)-3-isopropyl-pyrazol-4-amine
CID 145427776
1-Methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine
CID 83381940
2-methyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)propane-1-sulfonamide
CID 90588679
3-ethyl-1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-amine
CID 107462954
1-(3-Tert-butyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonamide
CID 113639708
1-(3-Ethyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827484
1-(3-Ethyl-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanesulfonamide
CID 114827727
3-(1-methyl-1H-pyrazol-3-yl)-1-(3,3,3-trifluoropropanesulfonyl)piperidine
CID 121188714
1-(2,2-difluoroethyl)-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrazole-4-sulfonamide
CID 121527253

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide (CID 119051417) is 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide is CC(C)c1nn(C)cc1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide?
The InChIKey is YOBOGDCZDUUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2S/c1-8(2)10-9(7-17(3)15-10)16-20(18,19)6-4-5-11(12,13)14/h7-8,16H,4-6H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide has a molecular weight of 313.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)butane-1-sulfonamide is sourced from PubChem (CID 119051417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).