1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

C12H18F3N3O3S — CID 136517178

IUPAC1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)c1C
InChIInChI=1S/C12H18F3N3O3S/c1-4-18-9(3)10(8(2)16-18)22(20,21)17-6-5-11(19,7-17)12(13,14)15/h19H,4-7H2,1-3H3
InChIKeyYBCYYUDOUOWIGH-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.21
Rot. Bonds3

About 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 136517178) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID136517178
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)c1C
InChIInChI=1S/C12H18F3N3O3S/c1-4-18-9(3)10(8(2)16-18)22(20,21)17-6-5-11(19,7-17)12(13,14)15/h19H,4-7H2,1-3H3
InChIKeyYBCYYUDOUOWIGH-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (CID 136517178) is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is CCn1nc(C)c(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is YBCYYUDOUOWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-4-18-9(3)10(8(2)16-18)22(20,21)17-6-5-11(19,7-17)12(13,14)15/h19H,4-7H2,1-3H3.
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 341.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 136517178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).