(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one

C18H13Cl2N3O4 — CID 46496520

IUPAC(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-2-27-17-15(9-11-3-4-12(19)10-16(11)20)18(24)22(21-17)13-5-7-14(8-6-13)23(25)26/h3-10H,2H2,1H3/b15-9-
InChIKeyUCMBPNBYFAFBSU-DHDCSXOGSA-N
MW406.23 g/mol
LogP4.68
Rot. Bonds4

About (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one

(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 46496520) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID46496520
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-2-27-17-15(9-11-3-4-12(19)10-16(11)20)18(24)22(21-17)13-5-7-14(8-6-13)23(25)26/h3-10H,2H2,1H3/b15-9-
InChIKeyUCMBPNBYFAFBSU-DHDCSXOGSA-N
XLogP4.68
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.68
H-Bond Donors ≤ 50
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)-4-[1-(4-chlorophenyl)ethylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 66559932
(4E)-5-ethoxy-4-[(4-fluorophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 98084558
(4E)-4-[(2,3-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98084534
(4E)-4-[(2-chlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98084535
(4E)-4-[(2,4-dichloro-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50873004
(4E)-5-ethoxy-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 98084542
(4E)-4-[(3,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98084544
(4E)-4-[(4-chlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98084557
(4E)-4-benzylidene-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98084566
(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one
CID 98439898
(4Z)-3-Ethoxy-4-[(4-fluorophenyl)methylidene]-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one
CID 46496532
5-Ethoxy-4-[(4-fluorophenyl)methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 72157718

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one (CID 46496520) is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one is CCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is UCMBPNBYFAFBSU-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-2-27-17-15(9-11-3-4-12(19)10-16(11)20)18(24)22(21-17)13-5-7-14(8-6-13)23(25)26/h3-10H,2H2,1H3/b15-9-.
What are the key properties of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one?
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 406.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-ethoxy-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 46496520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).