[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate

C18H24N2O5S — CID 4516844

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C18H24N2O5S/c1-12-7-9-14(10-8-12)26(22,23)16-13(2)19-20(18(3,4)5)17(16)25-15(21)11-24-6/h7-10H,11H2,1-6H3
InChIKeyDHSXHVPKJJZAOW-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.64
Rot. Bonds5

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 4516844) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate
PubChem CID4516844
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C18H24N2O5S/c1-12-7-9-14(10-8-12)26(22,23)16-13(2)19-20(18(3,4)5)17(16)25-15(21)11-24-6/h7-10H,11H2,1-6H3
InChIKeyDHSXHVPKJJZAOW-UHFFFAOYSA-N
XLogP2.64
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate (CID 4516844) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is DHSXHVPKJJZAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-7-9-14(10-8-12)26(22,23)16-13(2)19-20(18(3,4)5)17(16)25-15(21)11-24-6/h7-10H,11H2,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 380.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2-methoxyacetate is sourced from PubChem (CID 4516844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).