5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one

C21H12Cl6N4O2 — CID 75137178

IUPAC5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C21H12Cl6N4O2/c1-8-12(20(32)30(28-8)18-14(24)3-10(22)4-15(18)25)7-13-9(2)29-31(21(13)33)19-16(26)5-11(23)6-17(19)27/h3-7,28H,1-2H3
InChIKeyAXNMHKRZDFRNJD-UHFFFAOYSA-N
MW565.07 g/mol
LogP7.20
Rot. Bonds3

About 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one

5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one (PubChem CID 75137178) has the molecular formula C21H12Cl6N4O2 and a molecular weight of 565.07 g/mol. Its IUPAC name is 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one
PubChem CID75137178
Molecular FormulaC21H12Cl6N4O2
Molecular Weight565.07 g/mol
Exact Mass561.91
IUPAC Name5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C21H12Cl6N4O2/c1-8-12(20(32)30(28-8)18-14(24)3-10(22)4-15(18)25)7-13-9(2)29-31(21(13)33)19-16(26)5-11(23)6-17(19)27/h3-7,28H,1-2H3
InChIKeyAXNMHKRZDFRNJD-UHFFFAOYSA-N
XLogP7.20
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The IUPAC name of 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one (CID 75137178) is 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one is CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O.
What is the InChIKey of 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The InChIKey is AXNMHKRZDFRNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl6N4O2/c1-8-12(20(32)30(28-8)18-14(24)3-10(22)4-15(18)25)7-13-9(2)29-31(21(13)33)19-16(26)5-11(23)6-17(19)27/h3-7,28H,1-2H3.
What are the key properties of 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one has a molecular weight of 565.07 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-(2,4,6-trichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 75137178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).