ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate

C13H20N2O4S — CID 99975546

IUPACethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn([C@@]2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-12(16)11-9(2)14-15(10(11)3)13(4)6-7-20(17,18)8-13/h5-8H2,1-4H3/t13-/m0/s1
InChIKeyDACWPHRPRMJYOH-ZDUSSCGKSA-N
MW300.38 g/mol
LogP1.21
Rot. Bonds3

About ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate (PubChem CID 99975546) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
PubChem CID99975546
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn([C@@]2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-12(16)11-9(2)14-15(10(11)3)13(4)6-7-20(17,18)8-13/h5-8H2,1-4H3/t13-/m0/s1
InChIKeyDACWPHRPRMJYOH-ZDUSSCGKSA-N
XLogP1.21
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate (CID 99975546) is ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn([C@@]2(C)CCS(=O)(=O)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate?
The InChIKey is DACWPHRPRMJYOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-12(16)11-9(2)14-15(10(11)3)13(4)6-7-20(17,18)8-13/h5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 99975546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).