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

C12H19N3O4S2 — CID 115683085

IUPACethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C12H19N3O4S2/c1-4-19-11(16)9-7-13-14-10(9)21(17,18)15-5-6-20-12(2,3)8-15/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyUBJLUEGQCSADGV-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.10
Rot. Bonds4

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

ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 115683085) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID115683085
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Nameethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C12H19N3O4S2/c1-4-19-11(16)9-7-13-14-10(9)21(17,18)15-5-6-20-12(2,3)8-15/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyUBJLUEGQCSADGV-UHFFFAOYSA-N
XLogP1.10
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115611985
ethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 60910759
ethyl 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 60911934
ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 119990366
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 63165064
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 125139928
ethyl 5-[2-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 60911817
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 27651859
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate (CID 115683085) is ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCSC(C)(C)C1.
What is the InChIKey of ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is UBJLUEGQCSADGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-4-19-11(16)9-7-13-14-10(9)21(17,18)15-5-6-20-12(2,3)8-15/h7H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 115683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).