methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate

C13H18ClN3O3 — CID 114436174

IUPACmethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
SMILESC=CCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O3/c1-5-6-17-12(18)10(14)9(7-15-17)16-11(8(2)3)13(19)20-4/h5,7-8,11,16H,1,6H2,2-4H3
InChIKeyQVUAKTXKTUTMCV-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate (PubChem CID 114436174) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
PubChem CID114436174
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
SMILESC=CCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O3/c1-5-6-17-12(18)10(14)9(7-15-17)16-11(8(2)3)13(19)20-4/h5,7-8,11,16H,1,6H2,2-4H3
InChIKeyQVUAKTXKTUTMCV-UHFFFAOYSA-N
XLogP1.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
CID 114436175
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114431890
4-chloro-2-prop-2-enyl-5-(1-pyridin-4-ylethylamino)pyridazin-3-one
CID 114433289
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114434846
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-2-(2-methoxyethyl)-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 115619375
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate (CID 114436174) is methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate is C=CCn1ncc(NC(C(=O)OC)C(C)C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate?
The InChIKey is QVUAKTXKTUTMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-5-6-17-12(18)10(14)9(7-15-17)16-11(8(2)3)13(19)20-4/h5,7-8,11,16H,1,6H2,2-4H3.
What are the key properties of methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate has a molecular weight of 299.76 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 114436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).