ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate

C11H17N3O4S2 — CID 115611985

IUPACethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C11H17N3O4S2/c1-3-18-11(15)9-6-12-13-10(9)20(16,17)14-4-5-19-8(2)7-14/h6,8H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyHDCUBZOKFRMRFT-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.71
Rot. Bonds4

About ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 115611985) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID115611985
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Nameethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C11H17N3O4S2/c1-3-18-11(15)9-6-12-13-10(9)20(16,17)14-4-5-19-8(2)7-14/h6,8H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyHDCUBZOKFRMRFT-UHFFFAOYSA-N
XLogP0.71
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 63165064
ethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 60910759
ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115683085
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
ethyl 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 60911934
ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 125139928
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 119990366
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
ethyl 5-[2-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 60911817
ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 27651859
ethyl 5-(pyrrolidin-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 119966905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate (CID 115611985) is ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)C1.
What is the InChIKey of ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is HDCUBZOKFRMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-3-18-11(15)9-6-12-13-10(9)20(16,17)14-4-5-19-8(2)7-14/h6,8H,3-5,7H2,1-2H3,(H,12,13).
What are the key properties of ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 115611985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).