ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

C18H31N4O5S+ — CID 9281938

IUPACethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)CC1
InChIInChI=1S/C18H30N4O5S/c1-4-27-18(23)16-5-7-20(8-6-16)13-22-15(3)17(14(2)19-22)28(24,25)21-9-11-26-12-10-21/h16H,4-13H2,1-3H3/p+1
InChIKeyUNUJUNRWJSTGIY-UHFFFAOYSA-O
MW415.54 g/mol
LogP-0.66
Rot. Bonds6

About ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9281938) has the molecular formula C18H31N4O5S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID9281938
Molecular FormulaC18H31N4O5S+
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC Nameethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)CC1
InChIInChI=1S/C18H30N4O5S/c1-4-27-18(23)16-5-7-20(8-6-16)13-22-15(3)17(14(2)19-22)28(24,25)21-9-11-26-12-10-21/h16H,4-13H2,1-3H3/p+1
InChIKeyUNUJUNRWJSTGIY-UHFFFAOYSA-O
XLogP-0.66
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

4-[3,5-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 9193605
ethyl 1-[[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281904
N-cyclopentyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40855209
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
CID 8561962
N-benzyl-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-methylacetamide
CID 8561430
1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
CID 9473665
4-[1-[2-(1-ethylpyrazol-4-yl)ethyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 132972271
N-(oxan-4-yl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]propanamide
CID 91916247
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 92710873
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 27655873
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 46345140
ethyl 1-[(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9281893

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate (CID 9281938) is ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)CC1.
What is the InChIKey of ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is UNUJUNRWJSTGIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H30N4O5S/c1-4-27-18(23)16-5-7-20(8-6-16)13-22-15(3)17(14(2)19-22)28(24,25)21-9-11-26-12-10-21/h16H,4-13H2,1-3H3/p+1.
What are the key properties of ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 415.54 g/mol, XLogP of -0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9281938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).