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

C20H14Cl2N4O3 — CID 164621319

IUPAC5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C20H14Cl2N4O3/c21-13-3-1-11(2-4-13)17-12(9-16-18(27)23-20(29)24-19(16)28)10-26(25-17)15-7-5-14(22)6-8-15/h1-8,10,16H,9H2,(H2,23,24,27,28,29)
InChIKeyHCQUZGJIDNDBCI-UHFFFAOYSA-N
MW429.26 g/mol
LogP3.37
Rot. Bonds4

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

5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 164621319) has the molecular formula C20H14Cl2N4O3 and a molecular weight of 429.26 g/mol. Its IUPAC name is 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID164621319
Molecular FormulaC20H14Cl2N4O3
Molecular Weight429.26 g/mol
Exact Mass428.04
IUPAC Name5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C20H14Cl2N4O3/c21-13-3-1-11(2-4-13)17-12(9-16-18(27)23-20(29)24-19(16)28)10-26(25-17)15-7-5-14(22)6-8-15/h1-8,10,16H,9H2,(H2,23,24,27,28,29)
InChIKeyHCQUZGJIDNDBCI-UHFFFAOYSA-N
XLogP3.37
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 164621319) is 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HCQUZGJIDNDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3/c21-13-3-1-11(2-4-13)17-12(9-16-18(27)23-20(29)24-19(16)28)10-26(25-17)15-7-5-14(22)6-8-15/h1-8,10,16H,9H2,(H2,23,24,27,28,29).
What are the key properties of 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 429.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164621319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).