4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine

C12H18F3N3O3S — CID 167856926

IUPAC4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine
SMILESCC(C)(C)n1cc(S(=O)(=O)N2CCOCC2C(F)(F)F)cn1
InChIInChI=1S/C12H18F3N3O3S/c1-11(2,3)18-7-9(6-16-18)22(19,20)17-4-5-21-8-10(17)12(13,14)15/h6-7,10H,4-5,8H2,1-3H3
InChIKeyZWGDCZZFJNCGQL-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.59
Rot. Bonds2

About 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine

4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine (PubChem CID 167856926) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine
PubChem CID167856926
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine
SMILESCC(C)(C)n1cc(S(=O)(=O)N2CCOCC2C(F)(F)F)cn1
InChIInChI=1S/C12H18F3N3O3S/c1-11(2,3)18-7-9(6-16-18)22(19,20)17-4-5-21-8-10(17)12(13,14)15/h6-7,10H,4-5,8H2,1-3H3
InChIKeyZWGDCZZFJNCGQL-UHFFFAOYSA-N
XLogP1.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine?
The IUPAC name of 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine (CID 167856926) is 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine.
What is the SMILES notation for 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine?
The canonical SMILES for 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine is CC(C)(C)n1cc(S(=O)(=O)N2CCOCC2C(F)(F)F)cn1.
What is the InChIKey of 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine?
The InChIKey is ZWGDCZZFJNCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-11(2,3)18-7-9(6-16-18)22(19,20)17-4-5-21-8-10(17)12(13,14)15/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine?
4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine has a molecular weight of 341.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)morpholine is sourced from PubChem (CID 167856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).