3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide

C10H16F3N3O3S — CID 81340248

IUPAC3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C10H16F3N3O3S/c1-7-9(20(14,17)18)8(2)16(15-7)4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,17,18)
InChIKeySSYOKVQANOTDIA-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.12
Rot. Bonds6

About 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide

3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide (PubChem CID 81340248) has the molecular formula C10H16F3N3O3S and a molecular weight of 315.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
PubChem CID81340248
Molecular FormulaC10H16F3N3O3S
Molecular Weight315.32 g/mol
Exact Mass315.09
IUPAC Name3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1S(N)(=O)=O
InChIInChI=1S/C10H16F3N3O3S/c1-7-9(20(14,17)18)8(2)16(15-7)4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,17,18)
InChIKeySSYOKVQANOTDIA-UHFFFAOYSA-N
XLogP1.12
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 6485421
trimethyl-1H-pyrazole-4-sulfonamide
CID 16228087
1,5-Dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
CID 18981663
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 19622858
1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 60912374
1-(methoxymethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 65365020
N-cycloheptyl-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582879
1-((1-(Difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperazine
CID 25247678
(3S)-5-methyl-3-(trifluoromethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-4H-pyrazol-3-ol
CID 51570298
(3S)-3-ethyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
CID 70768374
1,3,5-trimethyl-N-[1-(trifluoromethyl)cyclobutyl]pyrazole-4-sulfonamide
CID 132306832
3-methyl-5-(trifluoromethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 19587846

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide (CID 81340248) is 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide is Cc1nn(CCCOCC(F)(F)F)c(C)c1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The InChIKey is SSYOKVQANOTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O3S/c1-7-9(20(14,17)18)8(2)16(15-7)4-3-5-19-6-10(11,12)13/h3-6H2,1-2H3,(H2,14,17,18).
What are the key properties of 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide has a molecular weight of 315.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 81340248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).