2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide

C19H25N3O5S — CID 54154298

IUPAC2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)NC
InChIInChI=1S/C19H25N3O5S/c1-7-22-19(27-10-16(23)20-5)15(9-21-22)17(24)14-8-11(2)18(28(6,25)26)13(4)12(14)3/h8-9H,7,10H2,1-6H3,(H,20,23)
InChIKeyOJYBVVTYNLBVQL-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.59
Rot. Bonds7

About 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide

2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide (PubChem CID 54154298) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
PubChem CID54154298
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)NC
InChIInChI=1S/C19H25N3O5S/c1-7-22-19(27-10-16(23)20-5)15(9-21-22)17(24)14-8-11(2)18(28(6,25)26)13(4)12(14)3/h8-9H,7,10H2,1-6H3,(H,20,23)
InChIKeyOJYBVVTYNLBVQL-UHFFFAOYSA-N
XLogP1.59
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide (CID 54154298) is 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide is CCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OCC(=O)NC.
What is the InChIKey of 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide?
The InChIKey is OJYBVVTYNLBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-7-22-19(27-10-16(23)20-5)15(9-21-22)17(24)14-8-11(2)18(28(6,25)26)13(4)12(14)3/h8-9H,7,10H2,1-6H3,(H,20,23).
What are the key properties of 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide?
2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide has a molecular weight of 407.49 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide is sourced from PubChem (CID 54154298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).