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

C12H14BrN5O3 — CID 114435159

IUPACmethyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O3/c1-17-6-8(4-15-17)3-14-9-5-16-18(7-10(19)21-2)12(20)11(9)13/h4-6,14H,3,7H2,1-2H3
InChIKeyZAMPDNOCMJSBCC-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.52
Rot. Bonds5

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

methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114435159) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID114435159
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Namemethyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2cnn(C)c2)c(Br)c1=O
InChIInChI=1S/C12H14BrN5O3/c1-17-6-8(4-15-17)3-14-9-5-16-18(7-10(19)21-2)12(20)11(9)13/h4-6,14H,3,7H2,1-2H3
InChIKeyZAMPDNOCMJSBCC-UHFFFAOYSA-N
XLogP0.52
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-bromo-4-[(5-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434336
methyl 2-[5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114438589
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114438861
methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434378
methyl 2-[5-bromo-6-oxo-4-(2,3,3-trimethylbutylamino)pyridazin-1-yl]acetate
CID 114441227
methyl 2-[5-bromo-4-[2-(diethylamino)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114431857
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate (CID 114435159) is methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2cnn(C)c2)c(Br)c1=O.
What is the InChIKey of methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZAMPDNOCMJSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-17-6-8(4-15-17)3-14-9-5-16-18(7-10(19)21-2)12(20)11(9)13/h4-6,14H,3,7H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 356.18 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114435159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).