(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one

C17H11Cl2N3O4 — CID 135475158

IUPAC(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11Cl2N3O4/c1-9-12(7-10-3-2-4-15(16(10)23)22(25)26)17(24)21(20-9)11-5-6-13(18)14(19)8-11/h2-8,23H,1H3/b12-7+
InChIKeyJBIWSJYZHCHZIN-KPKJPENVSA-N
MW392.20 g/mol
LogP4.41
Rot. Bonds3

About (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135475158) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135475158
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11Cl2N3O4/c1-9-12(7-10-3-2-4-15(16(10)23)22(25)26)17(24)21(20-9)11-5-6-13(18)14(19)8-11/h2-8,23H,1H3/b12-7+
InChIKeyJBIWSJYZHCHZIN-KPKJPENVSA-N
XLogP4.41
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.41
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7219101
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one (CID 135475158) is (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is JBIWSJYZHCHZIN-KPKJPENVSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c1-9-12(7-10-3-2-4-15(16(10)23)22(25)26)17(24)21(20-9)11-5-6-13(18)14(19)8-11/h2-8,23H,1H3/b12-7+.
What are the key properties of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 392.20 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135475158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).