4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane

C10H15F2N3O3S — CID 154738189

IUPAC4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane
SMILESCc1c(S(=O)(=O)N2CCOCC(F)(F)C2)cnn1C
InChIInChI=1S/C10H15F2N3O3S/c1-8-9(5-13-14(8)2)19(16,17)15-3-4-18-7-10(11,12)6-15/h5H,3-4,6-7H2,1-2H3
InChIKeyJZLBDECEVMZVRX-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.38
Rot. Bonds2

About 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane

4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane (PubChem CID 154738189) has the molecular formula C10H15F2N3O3S and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane
PubChem CID154738189
Molecular FormulaC10H15F2N3O3S
Molecular Weight295.31 g/mol
Exact Mass295.08
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane
SMILESCc1c(S(=O)(=O)N2CCOCC(F)(F)C2)cnn1C
InChIInChI=1S/C10H15F2N3O3S/c1-8-9(5-13-14(8)2)19(16,17)15-3-4-18-7-10(11,12)6-15/h5H,3-4,6-7H2,1-2H3
InChIKeyJZLBDECEVMZVRX-UHFFFAOYSA-N
XLogP0.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 164640545
1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 165899361
1-(difluoromethyl)-5-methyl-N,N-di(prop-2-en-1-yl)-1H-pyrazole-4-sulfonamide
CID 19614471
1-(difluoromethyl)-5-methyl-N-(4-morpholin-4-ylbutan-2-yl)pyrazole-4-sulfonamide
CID 46957683
1-(difluoromethyl)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
CID 46971157
1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
CID 51596057
1-(difluoromethyl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
CID 51596059
4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine
CID 56917710
1-(difluoromethyl)-5-methyl-N-[(2S)-4-morpholin-4-ylbutan-2-yl]pyrazole-4-sulfonamide
CID 92595110
1-(difluoromethyl)-5-methyl-N-[(2R)-4-morpholin-4-ylbutan-2-yl]pyrazole-4-sulfonamide
CID 92595112
(2S)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-2-(trifluoromethyl)morpholine
CID 95563535
(2R)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-2-(trifluoromethyl)morpholine
CID 95563536

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane (CID 154738189) is 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane is Cc1c(S(=O)(=O)N2CCOCC(F)(F)C2)cnn1C.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane?
The InChIKey is JZLBDECEVMZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O3S/c1-8-9(5-13-14(8)2)19(16,17)15-3-4-18-7-10(11,12)6-15/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane?
4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane has a molecular weight of 295.31 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane is sourced from PubChem (CID 154738189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).