methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate

C18H20ClN3O3 — CID 133357592

IUPACmethyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCC(C)C2C)c(Cl)c1=O
InChIInChI=1S/C18H20ClN3O3/c1-11-8-9-21(12(11)2)15-10-20-22(17(23)16(15)19)14-7-5-4-6-13(14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyARMDQVSIFOYCLT-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate (PubChem CID 133357592) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
PubChem CID133357592
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCC(C)C2C)c(Cl)c1=O
InChIInChI=1S/C18H20ClN3O3/c1-11-8-9-21(12(11)2)15-10-20-22(17(23)16(15)19)14-7-5-4-6-13(14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyARMDQVSIFOYCLT-UHFFFAOYSA-N
XLogP2.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453
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-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
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-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
methyl 2-[5-chloro-6-oxo-4-(quinolin-8-ylmethylamino)pyridazin-1-yl]benzoate
CID 133277487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate (CID 133357592) is methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(N2CCC(C)C2C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate?
The InChIKey is ARMDQVSIFOYCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-8-9-21(12(11)2)15-10-20-22(17(23)16(15)19)14-7-5-4-6-13(14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate has a molecular weight of 361.83 g/mol, XLogP of 2.91, 3 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-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 133357592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).