(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one

C13H11BrN6O3 — CID 135643159

IUPAC(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)cc(Br)c1O
InChIInChI=1S/C13H11BrN6O3/c1-6-8(12(22)20(17-6)13-15-18-19-16-13)3-7-4-9(14)11(21)10(5-7)23-2/h3-5,21H,1-2H3,(H,15,16,18,19)/b8-3+
InChIKeyLHANAUQMENPQGD-FPYGCLRLSA-N
MW379.17 g/mol
LogP1.48
Rot. Bonds3

About (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one

(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one (PubChem CID 135643159) has the molecular formula C13H11BrN6O3 and a molecular weight of 379.17 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
PubChem CID135643159
Molecular FormulaC13H11BrN6O3
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)cc(Br)c1O
InChIInChI=1S/C13H11BrN6O3/c1-6-8(12(22)20(17-6)13-15-18-19-16-13)3-7-4-9(14)11(21)10(5-7)23-2/h3-5,21H,1-2H3,(H,15,16,18,19)/b8-3+
InChIKeyLHANAUQMENPQGD-FPYGCLRLSA-N
XLogP1.48
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate
CID 7258225
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137150926
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 19579538
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one (CID 135643159) is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)cc(Br)c1O.
What is the InChIKey of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one?
The InChIKey is LHANAUQMENPQGD-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H11BrN6O3/c1-6-8(12(22)20(17-6)13-15-18-19-16-13)3-7-4-9(14)11(21)10(5-7)23-2/h3-5,21H,1-2H3,(H,15,16,18,19)/b8-3+.
What are the key properties of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one?
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one has a molecular weight of 379.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one is sourced from PubChem (CID 135643159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).