5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

C19H25BrN4O2 — CID 135616477

IUPAC5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(/C=N/Nc2cn[nH]c(=O)c2Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25BrN4O2/c1-18(2,3)12-7-11(8-13(16(12)25)19(4,5)6)9-21-23-14-10-22-24-17(26)15(14)20/h7-10,25H,1-6H3,(H2,23,24,26)/b21-9+
InChIKeyDCMAFLJZHGADPL-ZVBGSRNCSA-N
MW421.34 g/mol
LogP4.28
Rot. Bonds3

About 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 135616477) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID135616477
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(/C=N/Nc2cn[nH]c(=O)c2Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25BrN4O2/c1-18(2,3)12-7-11(8-13(16(12)25)19(4,5)6)9-21-23-14-10-22-24-17(26)15(14)20/h7-10,25H,1-6H3,(H2,23,24,26)/b21-9+
InChIKeyDCMAFLJZHGADPL-ZVBGSRNCSA-N
XLogP4.28
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (CID 135616477) is 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is CC(C)(C)c1cc(/C=N/Nc2cn[nH]c(=O)c2Br)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is DCMAFLJZHGADPL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-18(2,3)12-7-11(8-13(16(12)25)19(4,5)6)9-21-23-14-10-22-24-17(26)15(14)20/h7-10,25H,1-6H3,(H2,23,24,26)/b21-9+.
What are the key properties of 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 421.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 135616477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).