(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C17H12BrN3O4 — CID 137100185

IUPAC(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H12BrN3O4/c1-10-14(17(23)20(19-10)12-5-3-2-4-6-12)8-11-7-13(21(24)25)9-15(18)16(11)22/h2-9,22H,1H3/b14-8+
InChIKeyHYJIAAWSMWUPEQ-RIYZIHGNSA-N
MW402.20 g/mol
LogP3.87
Rot. Bonds3

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

(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 137100185) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID137100185
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H12BrN3O4/c1-10-14(17(23)20(19-10)12-5-3-2-4-6-12)8-11-7-13(21(24)25)9-15(18)16(11)22/h2-9,22H,1H3/b14-8+
InChIKeyHYJIAAWSMWUPEQ-RIYZIHGNSA-N
XLogP3.87
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
4-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1324465
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3580926
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
CID 154298148

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 137100185) is (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is HYJIAAWSMWUPEQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c1-10-14(17(23)20(19-10)12-5-3-2-4-6-12)8-11-7-13(21(24)25)9-15(18)16(11)22/h2-9,22H,1H3/b14-8+.
What are the key properties of (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 402.20 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 137100185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).