ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate

C14H23N3O5S — CID 125139928

IUPACethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCO[C@@H](C(C)(C)C)C1
InChIInChI=1S/C14H23N3O5S/c1-5-21-13(18)10-8-15-16-12(10)23(19,20)17-6-7-22-11(9-17)14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,16)/t11-/m1/s1
InChIKeyOVXMAVFZICFYFA-LLVKDONJSA-N
MW345.42 g/mol
LogP1.02
Rot. Bonds4

About ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 125139928) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID125139928
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Nameethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCO[C@@H](C(C)(C)C)C1
InChIInChI=1S/C14H23N3O5S/c1-5-21-13(18)10-8-15-16-12(10)23(19,20)17-6-7-22-11(9-17)14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,16)/t11-/m1/s1
InChIKeyOVXMAVFZICFYFA-LLVKDONJSA-N
XLogP1.02
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 60910759
ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115611985
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-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115683085
ethyl 5-[2-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
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(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 167893153
ethyl 5-(2-cyclopropylpropan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate (CID 125139928) is ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCO[C@@H](C(C)(C)C)C1.
What is the InChIKey of ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is OVXMAVFZICFYFA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-5-21-13(18)10-8-15-16-12(10)23(19,20)17-6-7-22-11(9-17)14(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,15,16)/t11-/m1/s1.
What are the key properties of ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 125139928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).