ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate

C10H14N2O5S — CID 86311832

IUPACethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n([C@@H]2CCCS2(=O)=O)[nH]1
InChIInChI=1S/C10H14N2O5S/c1-2-17-10(14)7-6-8(13)12(11-7)9-4-3-5-18(9,15)16/h6,9,11H,2-5H2,1H3/t9-/m0/s1
InChIKeyGRLDUFSUHMRAKT-VIFPVBQESA-N
MW274.30 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 86311832) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID86311832
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Nameethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n([C@@H]2CCCS2(=O)=O)[nH]1
InChIInChI=1S/C10H14N2O5S/c1-2-17-10(14)7-6-8(13)12(11-7)9-4-3-5-18(9,15)16/h6,9,11H,2-5H2,1H3/t9-/m0/s1
InChIKeyGRLDUFSUHMRAKT-VIFPVBQESA-N
XLogP0.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

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CID 90856246
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CID 23330093
ethyl 5-(cyclopentylmethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
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ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 5-(cyclopentyloxymethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205948
ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
CID 166162134
ethyl 2-(5-cyclobutyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 129463261
2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19021966
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CID 144738748
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate (CID 86311832) is ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n([C@@H]2CCCS2(=O)=O)[nH]1.
What is the InChIKey of ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is GRLDUFSUHMRAKT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-2-17-10(14)7-6-8(13)12(11-7)9-4-3-5-18(9,15)16/h6,9,11H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1,1-dioxothiolan-2-yl]-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 86311832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).