(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

C29H20Cl2N2O2 — CID 126094397

IUPAC(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H20Cl2N2O2/c30-23-13-11-20(12-14-23)19-35-27-16-15-24(31)17-22(27)18-26-28(21-7-3-1-4-8-21)32-33(29(26)34)25-9-5-2-6-10-25/h1-18H,19H2/b26-18-
InChIKeyVTRVGQWOSSJEAY-ITYLOYPMSA-N
MW499.40 g/mol
LogP7.41
Rot. Bonds6

About (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126094397) has the molecular formula C29H20Cl2N2O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID126094397
Molecular FormulaC29H20Cl2N2O2
Molecular Weight499.40 g/mol
Exact Mass498.09
IUPAC Name(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C29H20Cl2N2O2/c30-23-13-11-20(12-14-23)19-35-27-16-15-24(31)17-22(27)18-26-28(21-7-3-1-4-8-21)32-33(29(26)34)25-9-5-2-6-10-25/h1-18H,19H2/b26-18-
InChIKeyVTRVGQWOSSJEAY-ITYLOYPMSA-N
XLogP7.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126098907
(4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126087199
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
(4Z)-4-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126087253
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126082886
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44807688
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126094397) is (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is O=C1/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is VTRVGQWOSSJEAY-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H20Cl2N2O2/c30-23-13-11-20(12-14-23)19-35-27-16-15-24(31)17-22(27)18-26-28(21-7-3-1-4-8-21)32-33(29(26)34)25-9-5-2-6-10-25/h1-18H,19H2/b26-18-.
What are the key properties of (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 499.40 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126094397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).