methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate

C13H19BrN4O3 — CID 114794286

IUPACmethyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCC2CCCN2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-21-11(19)8-18-13(20)12(14)10(7-17-18)16-6-4-9-3-2-5-15-9/h7,9,15-16H,2-6,8H2,1H3
InChIKeyGTSLBVYCEZAAJP-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.73
Rot. Bonds6

About methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate

methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate (PubChem CID 114794286) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
PubChem CID114794286
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Namemethyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCC2CCCN2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O3/c1-21-11(19)8-18-13(20)12(14)10(7-17-18)16-6-4-9-3-2-5-15-9/h7,9,15-16H,2-6,8H2,1H3
InChIKeyGTSLBVYCEZAAJP-UHFFFAOYSA-N
XLogP0.73
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794546
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
4-chloro-2-(2-hydroxyethyl)-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973221
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
4-chloro-2-(2-methylpropyl)-5-[2-[(2S)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973422
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
4-chloro-2-methyl-5-[2-[(2S)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate (CID 114794286) is methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCC2CCCN2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate?
The InChIKey is GTSLBVYCEZAAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-21-11(19)8-18-13(20)12(14)10(7-17-18)16-6-4-9-3-2-5-15-9/h7,9,15-16H,2-6,8H2,1H3.
What are the key properties of methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate?
methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate has a molecular weight of 359.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-oxo-4-(2-pyrrolidin-2-ylethylamino)pyridazin-1-yl]acetate is sourced from PubChem (CID 114794286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).