4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane

C13H20F3N3O3S — CID 132971940

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CCCO1
InChIInChI=1S/C13H20F3N3O3S/c1-9(2)10-7-19(5-4-6-22-10)23(20,21)11-8-18(3)17-12(11)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyTVMNVMPDIDPBCW-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.87
Rot. Bonds3

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane

4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane (PubChem CID 132971940) has the molecular formula C13H20F3N3O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane
PubChem CID132971940
Molecular FormulaC13H20F3N3O3S
Molecular Weight355.38 g/mol
Exact Mass355.12
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CCCO1
InChIInChI=1S/C13H20F3N3O3S/c1-9(2)10-7-19(5-4-6-22-10)23(20,21)11-8-18(3)17-12(11)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyTVMNVMPDIDPBCW-UHFFFAOYSA-N
XLogP1.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51596057
1-(difluoromethyl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyrazole-4-sulfonamide
CID 51596059
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2-Methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-1,4-oxazepane
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4-(1,5-Dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane
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2-Methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane
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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane (CID 132971940) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane is CC(C)C1CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CCCO1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane?
The InChIKey is TVMNVMPDIDPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O3S/c1-9(2)10-7-19(5-4-6-22-10)23(20,21)11-8-18(3)17-12(11)13(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane?
4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane has a molecular weight of 355.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 132971940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).