5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one

C14H16BrN3O3 — CID 1193014

IUPAC5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CCNc2cn[nH]c(=O)c2Br)cc1OC
InChIInChI=1S/C14H16BrN3O3/c1-20-11-4-3-9(7-12(11)21-2)5-6-16-10-8-17-18-14(19)13(10)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19)
InChIKeyDCVGGUGACBZZNX-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.20
Rot. Bonds6

About 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one

5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one (PubChem CID 1193014) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one
PubChem CID1193014
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CCNc2cn[nH]c(=O)c2Br)cc1OC
InChIInChI=1S/C14H16BrN3O3/c1-20-11-4-3-9(7-12(11)21-2)5-6-16-10-8-17-18-14(19)13(10)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19)
InChIKeyDCVGGUGACBZZNX-UHFFFAOYSA-N
XLogP2.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one (CID 1193014) is 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one is COc1ccc(CCNc2cn[nH]c(=O)c2Br)cc1OC.
What is the InChIKey of 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one?
The InChIKey is DCVGGUGACBZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-20-11-4-3-9(7-12(11)21-2)5-6-16-10-8-17-18-14(19)13(10)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19).
What are the key properties of 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one?
5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one has a molecular weight of 354.20 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 1193014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).