(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

C18H14ClN3O5 — CID 135400272

IUPAC(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C18H14ClN3O5/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)21(20-10)12-3-5-13(6-4-12)22(25)26/h3-9,23H,1-2H3/b14-7+
InChIKeyFBBTWYZCNWZBTH-VGOFMYFVSA-N
MW387.78 g/mol
LogP3.77
Rot. Bonds4

About (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 135400272) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID135400272
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C18H14ClN3O5/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)21(20-10)12-3-5-13(6-4-12)22(25)26/h3-9,23H,1-2H3/b14-7+
InChIKeyFBBTWYZCNWZBTH-VGOFMYFVSA-N
XLogP3.77
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.77
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

4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
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
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902065
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
CID 135642591

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (CID 135400272) is (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Cl)c1O.
What is the InChIKey of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is FBBTWYZCNWZBTH-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)21(20-10)12-3-5-13(6-4-12)22(25)26/h3-9,23H,1-2H3/b14-7+.
What are the key properties of (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 387.78 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 135400272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).