methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate

C17H18ClN3O3 — CID 133439078

IUPACmethyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
SMILESC=C(C)CN(C)c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-11(2)10-20(3)14-9-19-21(16(22)15(14)18)13-8-6-5-7-12(13)17(23)24-4/h5-9H,1,10H2,2-4H3
InChIKeyYTOPKQYSXGYEJB-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate (PubChem CID 133439078) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
PubChem CID133439078
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namemethyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
SMILESC=C(C)CN(C)c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-11(2)10-20(3)14-9-19-21(16(22)15(14)18)13-8-6-5-7-12(13)17(23)24-4/h5-9H,1,10H2,2-4H3
InChIKeyYTOPKQYSXGYEJB-UHFFFAOYSA-N
XLogP2.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
CID 18158067
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-6-oxo-4-(pyrazolo[1,5-a]pyrimidin-7-ylmethylamino)pyridazin-1-yl]benzoate
CID 133439833
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 55601758
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate (CID 133439078) is methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate is C=C(C)CN(C)c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is YTOPKQYSXGYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11(2)10-20(3)14-9-19-21(16(22)15(14)18)13-8-6-5-7-12(13)17(23)24-4/h5-9H,1,10H2,2-4H3.
What are the key properties of methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 347.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 133439078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).