4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one

C16H20BrN3O3 — CID 133403053

IUPAC4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(OC)c(CCCNc2cnn(C)c(=O)c2Br)c1
InChIInChI=1S/C16H20BrN3O3/c1-20-16(21)15(17)13(10-19-20)18-8-4-5-11-9-12(22-2)6-7-14(11)23-3/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKBAUGHWGCJXQBP-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.60
Rot. Bonds7

About 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one

4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one (PubChem CID 133403053) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
PubChem CID133403053
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(OC)c(CCCNc2cnn(C)c(=O)c2Br)c1
InChIInChI=1S/C16H20BrN3O3/c1-20-16(21)15(17)13(10-19-20)18-8-4-5-11-9-12(22-2)6-7-14(11)23-3/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKBAUGHWGCJXQBP-UHFFFAOYSA-N
XLogP2.60
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one
CID 133303042
4-bromo-5-[3-(4-methoxyphenyl)butylamino]-2-methylpyridazin-3-one
CID 133353632
4-bromo-2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazin-3-one
CID 113239915
methyl 5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-2-methoxybenzoate
CID 133303243
4-bromo-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-methylpyridazin-3-one
CID 133347529
4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
CID 133303379
4-[(2,5-dimethoxyphenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624729
4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303550
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
CID 133303589

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one (CID 133403053) is 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one is COc1ccc(OC)c(CCCNc2cnn(C)c(=O)c2Br)c1.
What is the InChIKey of 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one?
The InChIKey is KBAUGHWGCJXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-20-16(21)15(17)13(10-19-20)18-8-4-5-11-9-12(22-2)6-7-14(11)23-3/h6-7,9-10,18H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one?
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one has a molecular weight of 382.26 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133403053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).