ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate

C16H18N2O6S — CID 14801136

IUPACethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
SMILESCCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H18N2O6S/c1-5-24-16(21)13-9(2)10(6-7-12(13)25(4,22)23)14(19)11-8-17-18(3)15(11)20/h6-8,17H,5H2,1-4H3
InChIKeyRNUNLWIZRGCJQI-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate

ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate (PubChem CID 14801136) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
PubChem CID14801136
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Nameethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
SMILESCCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H18N2O6S/c1-5-24-16(21)13-9(2)10(6-7-12(13)25(4,22)23)14(19)11-8-17-18(3)15(11)20/h6-8,17H,5H2,1-4H3
InChIKeyRNUNLWIZRGCJQI-UHFFFAOYSA-N
XLogP0.83
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The IUPAC name of ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate (CID 14801136) is ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The canonical SMILES for ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate is CCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C.
What is the InChIKey of ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The InChIKey is RNUNLWIZRGCJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-5-24-16(21)13-9(2)10(6-7-12(13)25(4,22)23)14(19)11-8-17-18(3)15(11)20/h6-8,17H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate has a molecular weight of 366.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate is sourced from PubChem (CID 14801136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).