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

C18H15N3O5 — CID 135939424

IUPAC(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)c1O
InChIInChI=1S/C18H15N3O5/c1-11-15(10-12-4-3-5-16(26-2)17(12)22)18(23)20(19-11)13-6-8-14(9-7-13)21(24)25/h3-10,22H,1-2H3/b15-10+
InChIKeySONCIRCRWRLBDK-XNTDXEJSSA-N
MW353.33 g/mol
LogP3.12
Rot. Bonds4

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

(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 135939424) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID135939424
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)c1O
InChIInChI=1S/C18H15N3O5/c1-11-15(10-12-4-3-5-16(26-2)17(12)22)18(23)20(19-11)13-6-8-14(9-7-13)21(24)25/h3-10,22H,1-2H3/b15-10+
InChIKeySONCIRCRWRLBDK-XNTDXEJSSA-N
XLogP3.12
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.12
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-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5164069
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 5291123
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (CID 135939424) is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is COc1cccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)c1O.
What is the InChIKey of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is SONCIRCRWRLBDK-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-15(10-12-4-3-5-16(26-2)17(12)22)18(23)20(19-11)13-6-8-14(9-7-13)21(24)25/h3-10,22H,1-2H3/b15-10+.
What are the key properties of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 353.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 135939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).