5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H13FN4O2S — CID 1350867

IUPAC5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H13FN4O2S/c21-14-8-6-12(7-9-14)17-13(10-16-18(26)22-20(28)23-19(16)27)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,22,23,26,27,28)
InChIKeyZHBGRVSGFOCZFR-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.59
Rot. Bonds3

About 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1350867) has the molecular formula C20H13FN4O2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1350867
Molecular FormulaC20H13FN4O2S
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H13FN4O2S/c21-14-8-6-12(7-9-14)17-13(10-16-18(26)22-20(28)23-19(16)27)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,22,23,26,27,28)
InChIKeyZHBGRVSGFOCZFR-UHFFFAOYSA-N
XLogP2.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1350867) is 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZHBGRVSGFOCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O2S/c21-14-8-6-12(7-9-14)17-13(10-16-18(26)22-20(28)23-19(16)27)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,22,23,26,27,28).
What are the key properties of 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 392.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1350867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).