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

C19H15Cl2N3O5 — CID 1342802

IUPAC(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H15Cl2N3O5/c1-3-29-17-6-11(5-16(18(17)25)24(27)28)4-15-10(2)22-23(19(15)26)14-8-12(20)7-13(21)9-14/h4-9,25H,3H2,1-2H3/b15-4-
InChIKeyRFKVAGJLPHVGKQ-TVPGTPATSA-N
MW436.25 g/mol
LogP4.81
Rot. Bonds5

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

(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 1342802) has the molecular formula C19H15Cl2N3O5 and a molecular weight of 436.25 g/mol. Its IUPAC name is (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID1342802
Molecular FormulaC19H15Cl2N3O5
Molecular Weight436.25 g/mol
Exact Mass435.04
IUPAC Name(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H15Cl2N3O5/c1-3-29-17-6-11(5-16(18(17)25)24(27)28)4-15-10(2)22-23(19(15)26)14-8-12(20)7-13(21)9-14/h4-9,25H,3H2,1-2H3/b15-4-
InChIKeyRFKVAGJLPHVGKQ-TVPGTPATSA-N
XLogP4.81
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342801
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
CID 135642591
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
(4Z)-4-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174153
(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1317974
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137150926

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one (CID 1342802) is (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is RFKVAGJLPHVGKQ-TVPGTPATSA-N. The full InChI is InChI=1S/C19H15Cl2N3O5/c1-3-29-17-6-11(5-16(18(17)25)24(27)28)4-15-10(2)22-23(19(15)26)14-8-12(20)7-13(21)9-14/h4-9,25H,3H2,1-2H3/b15-4-.
What are the key properties of (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 436.25 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1342802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).