5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H18N4O3 — CID 1241184

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C22H18N4O3/c1-24-20(27)18(21(28)25(2)22(24)29)13-16-14-26(17-11-7-4-8-12-17)23-19(16)15-9-5-3-6-10-15/h3-14H,1-2H3
InChIKeyCWMZIEDMBVKIRS-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.97
Rot. Bonds3

About 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1241184) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1241184
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C22H18N4O3/c1-24-20(27)18(21(28)25(2)22(24)29)13-16-14-26(17-11-7-4-8-12-17)23-19(16)15-9-5-3-6-10-15/h3-14H,1-2H3
InChIKeyCWMZIEDMBVKIRS-UHFFFAOYSA-N
XLogP2.97
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
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 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1241184) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CWMZIEDMBVKIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-24-20(27)18(21(28)25(2)22(24)29)13-16-14-26(17-11-7-4-8-12-17)23-19(16)15-9-5-3-6-10-15/h3-14H,1-2H3.
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 386.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1241184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).