2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

C27H19Cl3N4O — CID 3744706

IUPAC2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C27H19Cl3N4O/c1-17-24(27(35)34(31-17)23-9-5-8-21(28)13-23)12-20-16-33(15-19-10-11-22(29)14-25(19)30)32-26(20)18-6-3-2-4-7-18/h2-14,16H,15H2,1H3
InChIKeyQZAOCQBXQMPBNN-UHFFFAOYSA-N
MW521.84 g/mol
LogP7.36
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one

2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 3744706) has the molecular formula C27H19Cl3N4O and a molecular weight of 521.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID3744706
Molecular FormulaC27H19Cl3N4O
Molecular Weight521.84 g/mol
Exact Mass520.06
IUPAC Name2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C27H19Cl3N4O/c1-17-24(27(35)34(31-17)23-9-5-8-21(28)13-23)12-20-16-33(15-19-10-11-22(29)14-25(19)30)32-26(20)18-6-3-2-4-7-18/h2-14,16H,15H2,1H3
InChIKeyQZAOCQBXQMPBNN-UHFFFAOYSA-N
XLogP7.36
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.84
LogP ≤ 57.36
H-Bond Donors ≤ 50
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

2-chloro-5-[4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3317852
(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6192336
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
CID 18525681
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
CID 7827599
4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4700154
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135718431
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (CID 3744706) is 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is QZAOCQBXQMPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3N4O/c1-17-24(27(35)34(31-17)23-9-5-8-21(28)13-23)12-20-16-33(15-19-10-11-22(29)14-25(19)30)32-26(20)18-6-3-2-4-7-18/h2-14,16H,15H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 521.84 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 3744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).