methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate

C12H16BrN3O3 — CID 114433328

IUPACmethyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)C2CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-7(8-3-4-8)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyHOPWGMGMNURWKO-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 114433328) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID114433328
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Namemethyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(C)C2CC2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-7(8-3-4-8)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyHOPWGMGMNURWKO-UHFFFAOYSA-N
XLogP1.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
4-bromo-2-butyl-5-(1-cyclopropylethylamino)pyridazin-3-one
CID 114433336
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-6-oxo-4-(thiolan-3-ylamino)pyridazin-1-yl]acetate
CID 103063484
4-bromo-5-(1-cyclopentylethylamino)-2-propylpyridazin-3-one
CID 114438460
methyl 2-[5-bromo-4-[1-(furan-2-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114433407
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
methyl 2-[5-bromo-4-(2-ethoxypropylamino)-6-oxopyridazin-1-yl]acetate
CID 114442217
methyl 2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114447156
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate (CID 114433328) is methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(C)C2CC2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is HOPWGMGMNURWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-7(8-3-4-8)15-9-5-14-16(6-10(17)19-2)12(18)11(9)13/h5,7-8,15H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 330.18 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).