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

C18H14BrClN4O3 — CID 112538291

IUPAC5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
SMILESCOc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)c(Br)c1O
InChIInChI=1S/C18H14BrClN4O3/c1-27-14-8-7-11(15(19)17(14)25)9-21-23-13-10-22-24(18(26)16(13)20)12-5-3-2-4-6-12/h2-10,23,25H,1H3/b21-9-
InChIKeyDKVWNMFPIWYSJK-NKVSQWTQSA-N
MW449.69 g/mol
LogP3.81
Rot. Bonds5

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

5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 112538291) has the molecular formula C18H14BrClN4O3 and a molecular weight of 449.69 g/mol. Its IUPAC name is 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID112538291
Molecular FormulaC18H14BrClN4O3
Molecular Weight449.69 g/mol
Exact Mass447.99
IUPAC Name5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
SMILESCOc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)c(Br)c1O
InChIInChI=1S/C18H14BrClN4O3/c1-27-14-8-7-11(15(19)17(14)25)9-21-23-13-10-22-24(18(26)16(13)20)12-5-3-2-4-6-12/h2-10,23,25H,1H3/b21-9-
InChIKeyDKVWNMFPIWYSJK-NKVSQWTQSA-N
XLogP3.81
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 45135345
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
4-chloro-5-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 136787509
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
4-chloro-5-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 112538298
4-chloro-5-[(2E)-2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339288
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512592
4-chloro-2-(4-methoxyphenyl)-5-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyridazin-3-one
CID 110512658
4-chloro-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110339399
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136733177
4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one (CID 112538291) is 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one is COc1ccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)c(Br)c1O.
What is the InChIKey of 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is DKVWNMFPIWYSJK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H14BrClN4O3/c1-27-14-8-7-11(15(19)17(14)25)9-21-23-13-10-22-24(18(26)16(13)20)12-5-3-2-4-6-12/h2-10,23,25H,1H3/b21-9-.
What are the key properties of 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one?
5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 449.69 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 112538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).