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

C23H19ClN4O4 — CID 145432940

IUPAC5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C23H19ClN4O4/c1-26-21(29)19(22(30)27(2)23(26)31)12-15-13-28(17-8-6-16(24)7-9-17)25-20(15)14-4-10-18(32-3)11-5-14/h4-13H,1-3H3
InChIKeyAMJYVFMEKWXUOO-UHFFFAOYSA-N
MW450.88 g/mol
LogP3.64
Rot. Bonds4

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

5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 145432940) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID145432940
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C23H19ClN4O4/c1-26-21(29)19(22(30)27(2)23(26)31)12-15-13-28(17-8-6-16(24)7-9-17)25-20(15)14-4-10-18(32-3)11-5-14/h4-13H,1-3H3
InChIKeyAMJYVFMEKWXUOO-UHFFFAOYSA-N
XLogP3.64
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
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-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 145432940) is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is AMJYVFMEKWXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-26-21(29)19(22(30)27(2)23(26)31)12-15-13-28(17-8-6-16(24)7-9-17)25-20(15)14-4-10-18(32-3)11-5-14/h4-13H,1-3H3.
What are the key properties of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 450.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 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]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).