(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C22H20FN3O3S — CID 56547615

IUPAC(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H20FN3O3S/c23-19-9-6-17(7-10-19)22-18(16-26(24-22)20-4-2-1-3-5-20)8-11-21(27)25-12-14-30(28,29)15-13-25/h1-11,16H,12-15H2/b11-8+
InChIKeyXULGSZCNEIDKFY-DHZHZOJOSA-N
MW425.49 g/mol
LogP2.95
Rot. Bonds4

About (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 56547615) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID56547615
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H20FN3O3S/c23-19-9-6-17(7-10-19)22-18(16-26(24-22)20-4-2-1-3-5-20)8-11-21(27)25-12-14-30(28,29)15-13-25/h1-11,16H,12-15H2/b11-8+
InChIKeyXULGSZCNEIDKFY-DHZHZOJOSA-N
XLogP2.95
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
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CID 2360671
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838072
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820366

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 56547615) is (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is XULGSZCNEIDKFY-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-19-9-6-17(7-10-19)22-18(16-26(24-22)20-4-2-1-3-5-20)8-11-21(27)25-12-14-30(28,29)15-13-25/h1-11,16H,12-15H2/b11-8+.
What are the key properties of (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 56547615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).