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

C12H18ClN3O4 — CID 106136759

IUPACmethyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCCC(C)O)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O4/c1-8(17)4-3-5-14-9-6-15-16(7-10(18)20-2)12(19)11(9)13/h6,8,14,17H,3-5,7H2,1-2H3
InChIKeyBNWHRKXECZICKK-UHFFFAOYSA-N
MW303.75 g/mol
LogP0.64
Rot. Bonds7

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

methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate (PubChem CID 106136759) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
PubChem CID106136759
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCCCC(C)O)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O4/c1-8(17)4-3-5-14-9-6-15-16(7-10(18)20-2)12(19)11(9)13/h6,8,14,17H,3-5,7H2,1-2H3
InChIKeyBNWHRKXECZICKK-UHFFFAOYSA-N
XLogP0.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136715
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
4-chloro-5-(3-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 113236537
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
4-chloro-5-(3-hydroxybutylamino)-2-propylpyridazin-3-one
CID 114439110
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
4-chloro-2-(2-methoxyethyl)-5-(4-methylpentylamino)pyridazin-3-one
CID 115579123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate (CID 106136759) is methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCCCC(C)O)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate?
The InChIKey is BNWHRKXECZICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-8(17)4-3-5-14-9-6-15-16(7-10(18)20-2)12(19)11(9)13/h6,8,14,17H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate has a molecular weight of 303.75 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106136759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).