methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate

C19H24N2O6S — CID 54148444

IUPACmethyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)OC
InChIInChI=1S/C19H24N2O6S/c1-7-21-19(27-10-16(22)26-5)15(9-20-21)17(23)14-8-11(2)18(28(6,24)25)13(4)12(14)3/h8-9H,7,10H2,1-6H3
InChIKeyOGAHMHYMWCBKMA-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.01
Rot. Bonds7

About methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate

methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate (PubChem CID 54148444) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
PubChem CID54148444
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)OC
InChIInChI=1S/C19H24N2O6S/c1-7-21-19(27-10-16(22)26-5)15(9-20-21)17(23)14-8-11(2)18(28(6,24)25)13(4)12(14)3/h8-9H,7,10H2,1-6H3
InChIKeyOGAHMHYMWCBKMA-UHFFFAOYSA-N
XLogP2.01
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate (CID 54148444) is methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate is CCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate?
The InChIKey is OGAHMHYMWCBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-7-21-19(27-10-16(22)26-5)15(9-20-21)17(23)14-8-11(2)18(28(6,24)25)13(4)12(14)3/h8-9H,7,10H2,1-6H3.
What are the key properties of methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate?
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate has a molecular weight of 408.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate is sourced from PubChem (CID 54148444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).