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

C26H26N4O3 — CID 162672463

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione
SMILESCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H26N4O3/c1-3-15-28-24(31)22(25(32)29(16-4-2)26(28)33)17-20-18-30(21-13-9-6-10-14-21)27-23(20)19-11-7-5-8-12-19/h5-14,17-18H,3-4,15-16H2,1-2H3
InChIKeyDNLYWASAYPPMGS-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.53
Rot. Bonds7

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

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione (PubChem CID 162672463) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione
PubChem CID162672463
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione
SMILESCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H26N4O3/c1-3-15-28-24(31)22(25(32)29(16-4-2)26(28)33)17-20-18-30(21-13-9-6-10-14-21)27-23(20)19-11-7-5-8-12-19/h5-14,17-18H,3-4,15-16H2,1-2H3
InChIKeyDNLYWASAYPPMGS-UHFFFAOYSA-N
XLogP4.53
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.53
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-dipropyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione (CID 162672463) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione is CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CCC)C1=O.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DNLYWASAYPPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-3-15-28-24(31)22(25(32)29(16-4-2)26(28)33)17-20-18-30(21-13-9-6-10-14-21)27-23(20)19-11-7-5-8-12-19/h5-14,17-18H,3-4,15-16H2,1-2H3.
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione has a molecular weight of 442.52 g/mol, XLogP of 4.53, 7 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-dipropyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162672463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).