methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate

C11H12ClN3O3 — CID 114434148

IUPACmethyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
SMILESC#CCn1ncc(Cl)c(NCCC(=O)OC)c1=O
InChIInChI=1S/C11H12ClN3O3/c1-3-6-15-11(17)10(8(12)7-14-15)13-5-4-9(16)18-2/h1,7,13H,4-6H2,2H3
InChIKeyTVFUGSPCDMDIGR-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.50
Rot. Bonds5

About methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate

methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate (PubChem CID 114434148) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
PubChem CID114434148
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Namemethyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
SMILESC#CCn1ncc(Cl)c(NCCC(=O)OC)c1=O
InChIInChI=1S/C11H12ClN3O3/c1-3-6-15-11(17)10(8(12)7-14-15)13-5-4-9(16)18-2/h1,7,13H,4-6H2,2H3
InChIKeyTVFUGSPCDMDIGR-UHFFFAOYSA-N
XLogP0.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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'}

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Related Compounds

5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440826
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 107153197
5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434892
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate (CID 114434148) is methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate is C#CCn1ncc(Cl)c(NCCC(=O)OC)c1=O.
What is the InChIKey of methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate?
The InChIKey is TVFUGSPCDMDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-3-6-15-11(17)10(8(12)7-14-15)13-5-4-9(16)18-2/h1,7,13H,4-6H2,2H3.
What are the key properties of methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate?
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate has a molecular weight of 269.69 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate is sourced from PubChem (CID 114434148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).