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

C22H15Cl2N3O5 — CID 4259221

IUPAC2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(-c2ccc(C=C3C(=O)N(c4ccc(Cl)c(Cl)c4)N=C3C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15Cl2N3O5/c1-12-16(22(28)26(25-12)14-4-6-17(23)18(24)10-14)11-15-5-8-20(32-15)13-3-7-21(31-2)19(9-13)27(29)30/h3-11H,1-2H3
InChIKeySSEFXZRGYFCQLQ-UHFFFAOYSA-N
MW472.28 g/mol
LogP5.98
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 4259221) has the molecular formula C22H15Cl2N3O5 and a molecular weight of 472.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID4259221
Molecular FormulaC22H15Cl2N3O5
Molecular Weight472.28 g/mol
Exact Mass471.04
IUPAC Name2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCOc1ccc(-c2ccc(C=C3C(=O)N(c4ccc(Cl)c(Cl)c4)N=C3C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15Cl2N3O5/c1-12-16(22(28)26(25-12)14-4-6-17(23)18(24)10-14)11-15-5-8-20(32-15)13-3-7-21(31-2)19(9-13)27(29)30/h3-11H,1-2H3
InChIKeySSEFXZRGYFCQLQ-UHFFFAOYSA-N
XLogP5.98
TPSA98.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.28
LogP ≤ 55.98
H-Bond Donors ≤ 50
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

(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 5291123
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one (CID 4259221) is 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is COc1ccc(-c2ccc(C=C3C(=O)N(c4ccc(Cl)c(Cl)c4)N=C3C)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is SSEFXZRGYFCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O5/c1-12-16(22(28)26(25-12)14-4-6-17(23)18(24)10-14)11-15-5-8-20(32-15)13-3-7-21(31-2)19(9-13)27(29)30/h3-11H,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one?
2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 472.28 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 4259221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).