[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate

C17H22N2O5S — CID 4070201

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C17H22N2O5S/c1-12-15(25(21,22)13-9-7-6-8-10-13)16(24-14(20)11-23-5)19(18-12)17(2,3)4/h6-10H,11H2,1-5H3
InChIKeyHXIFQPXNRGBPLN-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.33
Rot. Bonds5

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 4070201) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate
PubChem CID4070201
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C17H22N2O5S/c1-12-15(25(21,22)13-9-7-6-8-10-13)16(24-14(20)11-23-5)19(18-12)17(2,3)4/h6-10H,11H2,1-5H3
InChIKeyHXIFQPXNRGBPLN-UHFFFAOYSA-N
XLogP2.33
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate (CID 4070201) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is HXIFQPXNRGBPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-15(25(21,22)13-9-7-6-8-10-13)16(24-14(20)11-23-5)19(18-12)17(2,3)4/h6-10H,11H2,1-5H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 366.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methoxyacetate is sourced from PubChem (CID 4070201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).