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

C13H18ClN3O3 — CID 114437732

IUPACmethyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O3/c1-8-4-3-5-9(8)16-10-6-15-17(7-11(18)20-2)13(19)12(10)14/h6,8-9,16H,3-5,7H2,1-2H3
InChIKeyLBOUKKRJIUIGCK-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.67
Rot. Bonds4

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

methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114437732) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114437732
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCCC2C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O3/c1-8-4-3-5-9(8)16-10-6-15-17(7-11(18)20-2)13(19)12(10)14/h6,8-9,16H,3-5,7H2,1-2H3
InChIKeyLBOUKKRJIUIGCK-UHFFFAOYSA-N
XLogP1.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440922
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106995982
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-6-oxo-4-[(5-oxopyrrolidin-3-yl)amino]pyridazin-1-yl]acetate
CID 106191964
methyl 2-[4-[(2-aminocyclopentyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114444860
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 107413789
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
4-chloro-5-[(2-hydroxycycloheptyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114441395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate (CID 114437732) is methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCCC2C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is LBOUKKRJIUIGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-4-3-5-9(8)16-10-6-15-17(7-11(18)20-2)13(19)12(10)14/h6,8-9,16H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 299.76 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114437732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).