4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

C24H12Cl6N4O4 — CID 149085221

IUPAC4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2c(C)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)=C1O
InChIInChI=1S/C24H12Cl6N4O4/c1-7-15(23(37)33(31-7)19-11(27)3-9(25)4-12(19)28)17-21(35)18(22(17)36)16-8(2)32-34(24(16)38)20-13(29)5-10(26)6-14(20)30/h3-6,31,35H,1-2H3
InChIKeyNKMZDOUNJBSHAE-UHFFFAOYSA-N
MW633.10 g/mol
LogP6.97
Rot. Bonds3

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

4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (PubChem CID 149085221) has the molecular formula C24H12Cl6N4O4 and a molecular weight of 633.10 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
PubChem CID149085221
Molecular FormulaC24H12Cl6N4O4
Molecular Weight633.10 g/mol
Exact Mass629.90
IUPAC Name4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2c(C)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)=C1O
InChIInChI=1S/C24H12Cl6N4O4/c1-7-15(23(37)33(31-7)19-11(27)3-9(25)4-12(19)28)17-21(35)18(22(17)36)16-8(2)32-34(24(16)38)20-13(29)5-10(26)6-14(20)30/h3-6,31,35H,1-2H3
InChIKeyNKMZDOUNJBSHAE-UHFFFAOYSA-N
XLogP6.97
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The IUPAC name of 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (CID 149085221) is 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.
What is the SMILES notation for 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The canonical SMILES for 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=C1C(=O)C(c2c(C)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)=C1O.
What is the InChIKey of 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The InChIKey is NKMZDOUNJBSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl6N4O4/c1-7-15(23(37)33(31-7)19-11(27)3-9(25)4-12(19)28)17-21(35)18(22(17)36)16-8(2)32-34(24(16)38)20-13(29)5-10(26)6-14(20)30/h3-6,31,35H,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one has a molecular weight of 633.10 g/mol, XLogP of 6.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-4-oxocyclobut-2-en-1-ylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 149085221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).