2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one

C19H16BrClN4O3 — CID 135704539

IUPAC2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one
SMILESCOc1cc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc(Br)c1O
InChIInChI=1S/C19H16BrClN4O3/c1-28-16-8-13(7-14(20)18(16)26)9-22-24-15-10-23-25(19(27)17(15)21)11-12-5-3-2-4-6-12/h2-10,24,26H,11H2,1H3/b22-9-
InChIKeyUHTSNMULRYEOQS-AFPJDJCSSA-N
MW463.72 g/mol
LogP3.87
Rot. Bonds6

About 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one

2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one (PubChem CID 135704539) has the molecular formula C19H16BrClN4O3 and a molecular weight of 463.72 g/mol. Its IUPAC name is 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one
PubChem CID135704539
Molecular FormulaC19H16BrClN4O3
Molecular Weight463.72 g/mol
Exact Mass462.01
IUPAC Name2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one
SMILESCOc1cc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc(Br)c1O
InChIInChI=1S/C19H16BrClN4O3/c1-28-16-8-13(7-14(20)18(16)26)9-22-24-15-10-23-25(19(27)17(15)21)11-12-5-3-2-4-6-12/h2-10,24,26H,11H2,1H3/b22-9-
InChIKeyUHTSNMULRYEOQS-AFPJDJCSSA-N
XLogP3.87
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
4-chloro-5-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-methylpyridazin-3-one
CID 136787497
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505
5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
CID 112538291
5-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-methylpyridazin-3-one
CID 136787477
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512592
4-[(Z)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 137088966
5-[(2Z)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-chloro-2-methylpyridazin-3-one
CID 136787482
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one?
The IUPAC name of 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one (CID 135704539) is 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one?
The canonical SMILES for 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one is COc1cc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc(Br)c1O.
What is the InChIKey of 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one?
The InChIKey is UHTSNMULRYEOQS-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H16BrClN4O3/c1-28-16-8-13(7-14(20)18(16)26)9-22-24-15-10-23-25(19(27)17(15)21)11-12-5-3-2-4-6-12/h2-10,24,26H,11H2,1H3/b22-9-.
What are the key properties of 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one?
2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one has a molecular weight of 463.72 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-chloropyridazin-3-one is sourced from PubChem (CID 135704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).