5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H18N4O3S — CID 162655358

IUPAC5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c1-30-17-9-7-14(8-10-17)12-26-13-16(19(25-26)15-5-3-2-4-6-15)11-18-20(27)23-22(29)24-21(18)28/h2-11,13H,12H2,1H3,(H2,23,24,27,28,29)
InChIKeyRIUOSTGVWJPGMU-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.07
Rot. Bonds5

About 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 162655358) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID162655358
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H18N4O3S/c1-30-17-9-7-14(8-10-17)12-26-13-16(19(25-26)15-5-3-2-4-6-15)11-18-20(27)23-22(29)24-21(18)28/h2-11,13H,12H2,1H3,(H2,23,24,27,28,29)
InChIKeyRIUOSTGVWJPGMU-UHFFFAOYSA-N
XLogP3.07
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 162655358) is 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CSc1ccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RIUOSTGVWJPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-30-17-9-7-14(8-10-17)12-26-13-16(19(25-26)15-5-3-2-4-6-15)11-18-20(27)23-22(29)24-21(18)28/h2-11,13H,12H2,1H3,(H2,23,24,27,28,29).
What are the key properties of 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 418.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-methylsulfanylphenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162655358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).