(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

C24H17Cl3N2O4 — CID 135717838

IUPAC(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2c2ccccc2)cc(OC)c1O
InChIInChI=1S/C24H17Cl3N2O4/c1-32-19-9-13(10-20(33-2)23(19)30)8-16-21(14-6-4-3-5-7-14)28-29(24(16)31)22-17(26)11-15(25)12-18(22)27/h3-12,30H,1-2H3/b16-8-
InChIKeyRRTFIPRSMILXKB-PXNMLYILSA-N
MW503.77 g/mol
LogP6.20
Rot. Bonds5

About (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (PubChem CID 135717838) has the molecular formula C24H17Cl3N2O4 and a molecular weight of 503.77 g/mol. Its IUPAC name is (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
PubChem CID135717838
Molecular FormulaC24H17Cl3N2O4
Molecular Weight503.77 g/mol
Exact Mass502.03
IUPAC Name(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2c2ccccc2)cc(OC)c1O
InChIInChI=1S/C24H17Cl3N2O4/c1-32-19-9-13(10-20(33-2)23(19)30)8-16-21(14-6-4-3-5-7-14)28-29(24(16)31)22-17(26)11-15(25)12-18(22)27/h3-12,30H,1-2H3/b16-8-
InChIKeyRRTFIPRSMILXKB-PXNMLYILSA-N
XLogP6.20
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126082886
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126092447
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126095902
3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 135628075
5-tert-butyl-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 5103168
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (CID 135717838) is (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2c2ccccc2)cc(OC)c1O.
What is the InChIKey of (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The InChIKey is RRTFIPRSMILXKB-PXNMLYILSA-N. The full InChI is InChI=1S/C24H17Cl3N2O4/c1-32-19-9-13(10-20(33-2)23(19)30)8-16-21(14-6-4-3-5-7-14)28-29(24(16)31)22-17(26)11-15(25)12-18(22)27/h3-12,30H,1-2H3/b16-8-.
What are the key properties of (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one has a molecular weight of 503.77 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 135717838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).