methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate

C14H20ClN3O3 — CID 107413789

IUPACmethyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC2CCC(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O3/c1-9-3-4-10(5-9)6-16-11-7-17-18(8-12(19)21-2)14(20)13(11)15/h7,9-10,16H,3-6,8H2,1-2H3
InChIKeyAHRSGWGWEIUAKQ-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate (PubChem CID 107413789) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
PubChem CID107413789
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC2CCC(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN3O3/c1-9-3-4-10(5-9)6-16-11-7-17-18(8-12(19)21-2)14(20)13(11)15/h7,9-10,16H,3-6,8H2,1-2H3
InChIKeyAHRSGWGWEIUAKQ-UHFFFAOYSA-N
XLogP1.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(4-methylcyclohexyl)methylamino]-2-propylpyridazin-3-one
CID 114437685
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106995982
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440922
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
2-butyl-4-chloro-5-[(4-hydroxycyclohexyl)methylamino]pyridazin-3-one
CID 106136841
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate (CID 107413789) is methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCC2CCC(C)C2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is AHRSGWGWEIUAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9-3-4-10(5-9)6-16-11-7-17-18(8-12(19)21-2)14(20)13(11)15/h7,9-10,16H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 313.79 g/mol, XLogP of 1.92, 5 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-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 107413789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).