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

C18H13Cl2N3O4 — CID 6113088

IUPAC(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2N3O4/c1-10-13(7-11-3-6-17(27-2)16(8-11)23(25)26)18(24)22(21-10)12-4-5-14(19)15(20)9-12/h3-9H,1-2H3/b13-7-
InChIKeyFZFHDGUOCISJBQ-QPEQYQDCSA-N
MW406.23 g/mol
LogP4.72
Rot. Bonds4

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 6113088) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID6113088
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2N3O4/c1-10-13(7-11-3-6-17(27-2)16(8-11)23(25)26)18(24)22(21-10)12-4-5-14(19)15(20)9-12/h3-9H,1-2H3/b13-7-
InChIKeyFZFHDGUOCISJBQ-QPEQYQDCSA-N
XLogP4.72
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 ≤ 54.72
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

2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
1-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 3843731
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one (CID 6113088) is (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is FZFHDGUOCISJBQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-10-13(7-11-3-6-17(27-2)16(8-11)23(25)26)18(24)22(21-10)12-4-5-14(19)15(20)9-12/h3-9H,1-2H3/b13-7-.
What are the key properties of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 406.23 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 6113088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).