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

C24H21ClN4O4 — CID 145432944

IUPAC5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H21ClN4O4/c1-2-3-12-33-19-10-4-15(5-11-19)21-16(13-20-22(30)26-24(32)27-23(20)31)14-29(28-21)18-8-6-17(25)7-9-18/h4-11,13-14H,2-3,12H2,1H3,(H2,26,27,30,31,32)
InChIKeyBWWQSQZFPSEGSZ-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.12
Rot. Bonds7

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

5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432944) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432944
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H21ClN4O4/c1-2-3-12-33-19-10-4-15(5-11-19)21-16(13-20-22(30)26-24(32)27-23(20)31)14-29(28-21)18-8-6-17(25)7-9-18/h4-11,13-14H,2-3,12H2,1H3,(H2,26,27,30,31,32)
InChIKeyBWWQSQZFPSEGSZ-UHFFFAOYSA-N
XLogP4.12
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432944) is 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BWWQSQZFPSEGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-2-3-12-33-19-10-4-15(5-11-19)21-16(13-20-22(30)26-24(32)27-23(20)31)14-29(28-21)18-8-6-17(25)7-9-18/h4-11,13-14H,2-3,12H2,1H3,(H2,26,27,30,31,32).
What are the key properties of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 464.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).