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

C15H16N2O6S — CID 14801134

IUPACmethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C15H16N2O6S/c1-8-9(13(18)10-7-16-17(2)14(10)19)5-6-11(24(4,21)22)12(8)15(20)23-3/h5-7,16H,1-4H3
InChIKeyMVAIKVLLGDRKPB-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.44
Rot. Bonds4

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

methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate (PubChem CID 14801134) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
PubChem CID14801134
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Namemethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C15H16N2O6S/c1-8-9(13(18)10-7-16-17(2)14(10)19)5-6-11(24(4,21)22)12(8)15(20)23-3/h5-7,16H,1-4H3
InChIKeyMVAIKVLLGDRKPB-UHFFFAOYSA-N
XLogP0.44
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The IUPAC name of methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate (CID 14801134) is methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate is COC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C.
What is the InChIKey of methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
The InChIKey is MVAIKVLLGDRKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-8-9(13(18)10-7-16-17(2)14(10)19)5-6-11(24(4,21)22)12(8)15(20)23-3/h5-7,16H,1-4H3.
What are the key properties of methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate?
methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate has a molecular weight of 352.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate is sourced from PubChem (CID 14801134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).