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

C14H15BrClN3O3 — CID 17393966

IUPAC4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESCOc1cc(Br)c(CCNc2cn[nH]c(=O)c2Cl)cc1OC
InChIInChI=1S/C14H15BrClN3O3/c1-21-11-5-8(9(15)6-12(11)22-2)3-4-17-10-7-18-19-14(20)13(10)16/h5-7H,3-4H2,1-2H3,(H2,17,19,20)
InChIKeyDQPGJPBBXRFSSG-UHFFFAOYSA-N
MW388.65 g/mol
LogP2.86
Rot. Bonds6

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

4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 17393966) has the molecular formula C14H15BrClN3O3 and a molecular weight of 388.65 g/mol. Its IUPAC name is 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID17393966
Molecular FormulaC14H15BrClN3O3
Molecular Weight388.65 g/mol
Exact Mass387.00
IUPAC Name4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESCOc1cc(Br)c(CCNc2cn[nH]c(=O)c2Cl)cc1OC
InChIInChI=1S/C14H15BrClN3O3/c1-21-11-5-8(9(15)6-12(11)22-2)3-4-17-10-7-18-19-14(20)13(10)16/h5-7H,3-4H2,1-2H3,(H2,17,19,20)
InChIKeyDQPGJPBBXRFSSG-UHFFFAOYSA-N
XLogP2.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
5-chloro-4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-1H-pyridazin-6-one
CID 45798165
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one
CID 47078603
5-chloro-4-[(3,4-dimethoxyphenyl)methylamino]-1H-pyridazin-6-one
CID 13881553
5-bromo-4-[(3,4-dimethoxyphenyl)methylamino]-1H-pyridazin-6-one
CID 13881554
5-chloro-4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propylamino]-1H-pyridazin-6-one
CID 20086982
2-(5-Bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one
CID 141311060
4-bromo-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 1193014
4-[(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 8173589
4-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 8173670
2-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one
CID 8939113
5-bromo-4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1H-pyridazin-6-one
CID 17472503

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one (CID 17393966) is 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one is COc1cc(Br)c(CCNc2cn[nH]c(=O)c2Cl)cc1OC.
What is the InChIKey of 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is DQPGJPBBXRFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O3/c1-21-11-5-8(9(15)6-12(11)22-2)3-4-17-10-7-18-19-14(20)13(10)16/h5-7H,3-4H2,1-2H3,(H2,17,19,20).
What are the key properties of 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one?
4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 388.65 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 17393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).