4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane

C11H14F3N3O3S — CID 128510852

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane
SMILESCn1cc(S(=O)(=O)N2CCOCC23CC3)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O3S/c1-16-6-8(9(15-16)11(12,13)14)21(18,19)17-4-5-20-7-10(17)2-3-10/h6H,2-5,7H2,1H3
InChIKeyIIZVVWYXEVCEQN-UHFFFAOYSA-N
MW325.31 g/mol
LogP0.99
Rot. Bonds2

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane

4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane (PubChem CID 128510852) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane
PubChem CID128510852
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane
SMILESCn1cc(S(=O)(=O)N2CCOCC23CC3)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O3S/c1-16-6-8(9(15-16)11(12,13)14)21(18,19)17-4-5-20-7-10(17)2-3-10/h6H,2-5,7H2,1H3
InChIKeyIIZVVWYXEVCEQN-UHFFFAOYSA-N
XLogP0.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 141287514
CID 141287514
CID 175906065
CID 175906065
CID 46957683
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CID 56917710
CID 56917710
CID 92595110
CID 92595110
CID 92595112
CID 92595112
CID 95563535
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CID 95563536
CID 95563536

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane (CID 128510852) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane is Cn1cc(S(=O)(=O)N2CCOCC23CC3)c(C(F)(F)F)n1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane?
The InChIKey is IIZVVWYXEVCEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-16-6-8(9(15-16)11(12,13)14)21(18,19)17-4-5-20-7-10(17)2-3-10/h6H,2-5,7H2,1H3.
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane?
4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-oxa-4-azaspiro[2.5]octane has a molecular weight of 325.31 g/mol, XLogP of 0.99, 2 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-7-oxa-4-azaspiro[2.5]octane is sourced from PubChem (CID 128510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).