methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

C12H17ClN4O3 — CID 114446007

IUPACmethyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCN(c1cnn(CC(=O)OC)c(=O)c1Cl)C1CNC1
InChIInChI=1S/C12H17ClN4O3/c1-3-16(8-4-14-5-8)9-6-15-17(7-10(18)20-2)12(19)11(9)13/h6,8,14H,3-5,7H2,1-2H3
InChIKeyCWIFDEGXEMSMSQ-UHFFFAOYSA-N
MW300.75 g/mol
LogP-0.13
Rot. Bonds5

About methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114446007) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114446007
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCN(c1cnn(CC(=O)OC)c(=O)c1Cl)C1CNC1
InChIInChI=1S/C12H17ClN4O3/c1-3-16(8-4-14-5-8)9-6-15-17(7-10(18)20-2)12(19)11(9)13/h6,8,14H,3-5,7H2,1-2H3
InChIKeyCWIFDEGXEMSMSQ-UHFFFAOYSA-N
XLogP-0.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[ethyl(piperidin-3-yl)amino]-2-propylpyridazin-3-one
CID 114445120
5-[azetidin-3-yl(propyl)amino]-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446030
methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114447326
methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114447027
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-6-oxo-4-[(5-oxopyrrolidin-3-yl)amino]pyridazin-1-yl]acetate
CID 106191964
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
5-[(4-aminocyclohexyl)-ethylamino]-4-chloro-2-propylpyridazin-3-one
CID 114446229
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114446007) is methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is CCN(c1cnn(CC(=O)OC)c(=O)c1Cl)C1CNC1.
What is the InChIKey of methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is CWIFDEGXEMSMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-3-16(8-4-14-5-8)9-6-15-17(7-10(18)20-2)12(19)11(9)13/h6,8,14H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 300.75 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114446007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).