[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

C17H22N2O5S — CID 54513101

IUPAC[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCOCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)cnn1C
InChIInChI=1S/C17H22N2O5S/c1-10-7-13(11(2)12(3)16(10)25(6,21)22)15(20)14-8-18-19(4)17(14)24-9-23-5/h7-8H,9H2,1-6H3
InChIKeyYKNHUNBYOGUJJF-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.96
Rot. Bonds6

About [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (PubChem CID 54513101) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
PubChem CID54513101
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCOCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)cnn1C
InChIInChI=1S/C17H22N2O5S/c1-10-7-13(11(2)12(3)16(10)25(6,21)22)15(20)14-8-18-19(4)17(14)24-9-23-5/h7-8H,9H2,1-6H3
InChIKeyYKNHUNBYOGUJJF-UHFFFAOYSA-N
XLogP1.96
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (CID 54513101) is [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is COCOc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)cnn1C.
What is the InChIKey of [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The InChIKey is YKNHUNBYOGUJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10-7-13(11(2)12(3)16(10)25(6,21)22)15(20)14-8-18-19(4)17(14)24-9-23-5/h7-8H,9H2,1-6H3.
What are the key properties of [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone has a molecular weight of 366.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 54513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).