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

C21H15Cl3N4O2 — CID 1203065

IUPAC5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C21H15Cl3N4O2/c1-11-15(20(29)27(25-11)14-6-4-3-5-7-14)10-16-12(2)26-28(21(16)30)19-17(23)8-13(22)9-18(19)24/h3-10,26H,1-2H3
InChIKeyXOPNUIYWJNSFJU-UHFFFAOYSA-N
MW461.74 g/mol
LogP5.24
Rot. Bonds3

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

5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 1203065) has the molecular formula C21H15Cl3N4O2 and a molecular weight of 461.74 g/mol. Its IUPAC name is 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID1203065
Molecular FormulaC21H15Cl3N4O2
Molecular Weight461.74 g/mol
Exact Mass460.03
IUPAC Name5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C21H15Cl3N4O2/c1-11-15(20(29)27(25-11)14-6-4-3-5-7-14)10-16-12(2)26-28(21(16)30)19-17(23)8-13(22)9-18(19)24/h3-10,26H,1-2H3
InChIKeyXOPNUIYWJNSFJU-UHFFFAOYSA-N
XLogP5.24
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 55.24
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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Related Compounds

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
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 1002925
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
2-(4-fluorophenyl)-5-methyl-4-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 3382705
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 1089719
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135486358
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358

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-phenylpyrazol-3-one?
The IUPAC name of 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 1203065) is 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-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-phenylpyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)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-phenylpyrazol-3-one?
The InChIKey is XOPNUIYWJNSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O2/c1-11-15(20(29)27(25-11)14-6-4-3-5-7-14)10-16-12(2)26-28(21(16)30)19-17(23)8-13(22)9-18(19)24/h3-10,26H,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-phenylpyrazol-3-one?
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 461.74 g/mol, XLogP of 5.24, 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-phenylpyrazol-3-one is sourced from PubChem (CID 1203065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).