methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate

C19H22ClN3O3 — CID 97332765

IUPACmethyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCC[C@H]1CC[C@H](C)N1c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C19H22ClN3O3/c1-4-13-10-9-12(2)22(13)16-11-21-23(18(24)17(16)20)15-8-6-5-7-14(15)19(25)26-3/h5-8,11-13H,4,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyCUEIPLAKBCEFMV-STQMWFEESA-N
MW375.86 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate (PubChem CID 97332765) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
PubChem CID97332765
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Namemethyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCC[C@H]1CC[C@H](C)N1c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl
InChIInChI=1S/C19H22ClN3O3/c1-4-13-10-9-12(2)22(13)16-11-21-23(18(24)17(16)20)15-8-6-5-7-14(15)19(25)26-3/h5-8,11-13H,4,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyCUEIPLAKBCEFMV-STQMWFEESA-N
XLogP3.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
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-[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-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 55601758
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 102920588
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
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-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate (CID 97332765) is methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate is CC[C@H]1CC[C@H](C)N1c1cnn(-c2ccccc2C(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is CUEIPLAKBCEFMV-STQMWFEESA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-4-13-10-9-12(2)22(13)16-11-21-23(18(24)17(16)20)15-8-6-5-7-14(15)19(25)26-3/h5-8,11-13H,4,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 375.86 g/mol, XLogP of 3.44, 4 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-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 97332765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).