(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

C17H22N2O4S — CID 54498997

IUPAC(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OC
InChIInChI=1S/C17H22N2O4S/c1-7-19-17(23-5)14(9-18-19)15(20)13-8-10(2)16(24(6,21)22)12(4)11(13)3/h8-9H,7H2,1-6H3
InChIKeyYBCWGSJXTUYCHW-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.47
Rot. Bonds5

About (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (PubChem CID 54498997) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
PubChem CID54498997
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OC
InChIInChI=1S/C17H22N2O4S/c1-7-19-17(23-5)14(9-18-19)15(20)13-8-10(2)16(24(6,21)22)12(4)11(13)3/h8-9H,7H2,1-6H3
InChIKeyYBCWGSJXTUYCHW-UHFFFAOYSA-N
XLogP2.47
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (CID 54498997) is (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is CCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c1OC.
What is the InChIKey of (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The InChIKey is YBCWGSJXTUYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-7-19-17(23-5)14(9-18-19)15(20)13-8-10(2)16(24(6,21)22)12(4)11(13)3/h8-9H,7H2,1-6H3.
What are the key properties of (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone has a molecular weight of 350.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 54498997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).