(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H18N4O3 — CID 1326526

IUPAC(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1
InChIInChI=1S/C22H18N4O3/c1-14-3-7-17(8-4-14)25-13-16(12-23-25)11-19-20(27)24-22(29)26(21(19)28)18-9-5-15(2)6-10-18/h3-13H,1-2H3,(H,24,27,29)/b19-11-
InChIKeyRDHJDHXLBBQNDF-ODLFYWEKSA-N
MW386.41 g/mol
LogP3.16
Rot. Bonds3

About (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1326526) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1326526
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1
InChIInChI=1S/C22H18N4O3/c1-14-3-7-17(8-4-14)25-13-16(12-23-25)11-19-20(27)24-22(29)26(21(19)28)18-9-5-15(2)6-10-18/h3-13H,1-2H3,(H,24,27,29)/b19-11-
InChIKeyRDHJDHXLBBQNDF-ODLFYWEKSA-N
XLogP3.16
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1326526) is (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RDHJDHXLBBQNDF-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-3-7-17(8-4-14)25-13-16(12-23-25)11-19-20(27)24-22(29)26(21(19)28)18-9-5-15(2)6-10-18/h3-13H,1-2H3,(H,24,27,29)/b19-11-.
What are the key properties of (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 386.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-methylphenyl)-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1326526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).