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

C11H12ClN3O3 — CID 114441921

IUPACmethyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCC#CCNc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C11H12ClN3O3/c1-3-4-5-13-8-6-14-15(7-9(16)18-2)11(17)10(8)12/h6,13H,5,7H2,1-2H3
InChIKeyQCXZNWXHNCEMQE-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.50
Rot. Bonds4

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

methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114441921) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114441921
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Namemethyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCC#CCNc1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C11H12ClN3O3/c1-3-4-5-13-8-6-14-15(7-9(16)18-2)11(17)10(8)12/h6,13H,5,7H2,1-2H3
InChIKeyQCXZNWXHNCEMQE-UHFFFAOYSA-N
XLogP0.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
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-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-chloro-4-(1,2-oxazol-3-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114440597
methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434598
methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114446280
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 107413789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114441921) is methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate is CC#CCNc1cnn(CC(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is QCXZNWXHNCEMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-3-4-5-13-8-6-14-15(7-9(16)18-2)11(17)10(8)12/h6,13H,5,7H2,1-2H3.
What are the key properties of methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 269.69 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114441921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).