5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one

C16H20BrN3O3 — CID 3065185

IUPAC5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
SMILESCCCCOc1cc(CNc2cn[nH]c(=O)c2Br)ccc1OC
InChIInChI=1S/C16H20BrN3O3/c1-3-4-7-23-14-8-11(5-6-13(14)22-2)9-18-12-10-19-20-16(21)15(12)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21)
InChIKeyCSXCHWRIQLFBCI-UHFFFAOYSA-N
MW382.26 g/mol
LogP3.33
Rot. Bonds8

About 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one

5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one (PubChem CID 3065185) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
PubChem CID3065185
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
SMILESCCCCOc1cc(CNc2cn[nH]c(=O)c2Br)ccc1OC
InChIInChI=1S/C16H20BrN3O3/c1-3-4-7-23-14-8-11(5-6-13(14)22-2)9-18-12-10-19-20-16(21)15(12)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21)
InChIKeyCSXCHWRIQLFBCI-UHFFFAOYSA-N
XLogP3.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one (CID 3065185) is 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one is CCCCOc1cc(CNc2cn[nH]c(=O)c2Br)ccc1OC.
What is the InChIKey of 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one?
The InChIKey is CSXCHWRIQLFBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-3-4-7-23-14-8-11(5-6-13(14)22-2)9-18-12-10-19-20-16(21)15(12)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21).
What are the key properties of 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one?
5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one has a molecular weight of 382.26 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 3065185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).