5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H15ClN4O3S — CID 145432882

IUPAC5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C21H15ClN4O3S/c1-29-16-8-2-12(3-9-16)18-13(10-17-19(27)23-21(30)24-20(17)28)11-26(25-18)15-6-4-14(22)5-7-15/h2-11H,1H3,(H2,23,24,27,28,30)
InChIKeyDLVGTWLPKAIGFY-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.12
Rot. Bonds4

About 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 145432882) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID145432882
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C21H15ClN4O3S/c1-29-16-8-2-12(3-9-16)18-13(10-17-19(27)23-21(30)24-20(17)28)11-26(25-18)15-6-4-14(22)5-7-15/h2-11H,1H3,(H2,23,24,27,28,30)
InChIKeyDLVGTWLPKAIGFY-UHFFFAOYSA-N
XLogP3.12
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 145432882) is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DLVGTWLPKAIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c1-29-16-8-2-12(3-9-16)18-13(10-17-19(27)23-21(30)24-20(17)28)11-26(25-18)15-6-4-14(22)5-7-15/h2-11H,1H3,(H2,23,24,27,28,30).
What are the key properties of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 438.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 145432882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).