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

C16H18N2O6S — CID 14801135

IUPACmethyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C(=O)OC)c2C)c1=O
InChIInChI=1S/C16H18N2O6S/c1-5-18-15(20)11(8-17-18)14(19)10-6-7-12(25(4,22)23)13(9(10)2)16(21)24-3/h6-8,17H,5H2,1-4H3
InChIKeyLJUYFGHKXXHCJV-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.93
Rot. Bonds5

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

methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate (PubChem CID 14801135) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate
PubChem CID14801135
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Namemethyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C(=O)OC)c2C)c1=O
InChIInChI=1S/C16H18N2O6S/c1-5-18-15(20)11(8-17-18)14(19)10-6-7-12(25(4,22)23)13(9(10)2)16(21)24-3/h6-8,17H,5H2,1-4H3
InChIKeyLJUYFGHKXXHCJV-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate?
The IUPAC name of methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate (CID 14801135) is methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C(=O)OC)c2C)c1=O.
What is the InChIKey of methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate?
The InChIKey is LJUYFGHKXXHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-5-18-15(20)11(8-17-18)14(19)10-6-7-12(25(4,22)23)13(9(10)2)16(21)24-3/h6-8,17H,5H2,1-4H3.
What are the key properties of methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate?
methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate has a molecular weight of 366.40 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylbenzoate is sourced from PubChem (CID 14801135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).