1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one

C12H16FN3O2S — CID 166417428

IUPAC1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCS(=O)CC1c1cnn(CC)c1
InChIInChI=1S/C12H16FN3O2S/c1-3-15-7-10(6-14-15)11-8-19(18)5-4-16(11)12(17)9(2)13/h6-7,11H,2-5,8H2,1H3
InChIKeyLJUCVUFWUIMBFI-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.02
Rot. Bonds3

About 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one

1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one (PubChem CID 166417428) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one
PubChem CID166417428
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCS(=O)CC1c1cnn(CC)c1
InChIInChI=1S/C12H16FN3O2S/c1-3-15-7-10(6-14-15)11-8-19(18)5-4-16(11)12(17)9(2)13/h6-7,11H,2-5,8H2,1H3
InChIKeyLJUCVUFWUIMBFI-UHFFFAOYSA-N
XLogP1.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one (CID 166417428) is 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCS(=O)CC1c1cnn(CC)c1.
What is the InChIKey of 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is LJUCVUFWUIMBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-3-15-7-10(6-14-15)11-8-19(18)5-4-16(11)12(17)9(2)13/h6-7,11H,2-5,8H2,1H3.
What are the key properties of 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one?
1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 285.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 166417428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).