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

C18H24N2O4S — CID 3437571

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)C)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4S/c1-12(2)17(21)24-16-15(13(3)19-20(16)18(4,5)6)25(22,23)14-10-8-7-9-11-14/h7-12H,1-6H3
InChIKeyCUTUDFULJIHPHR-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.34
Rot. Bonds4

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

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate (PubChem CID 3437571) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate
PubChem CID3437571
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)C)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O4S/c1-12(2)17(21)24-16-15(13(3)19-20(16)18(4,5)6)25(22,23)14-10-8-7-9-11-14/h7-12H,1-6H3
InChIKeyCUTUDFULJIHPHR-UHFFFAOYSA-N
XLogP3.34
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate (CID 3437571) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate is Cc1nn(C(C)(C)C)c(OC(=O)C(C)C)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate?
The InChIKey is CUTUDFULJIHPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(2)17(21)24-16-15(13(3)19-20(16)18(4,5)6)25(22,23)14-10-8-7-9-11-14/h7-12H,1-6H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate has a molecular weight of 364.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2-methylpropanoate is sourced from PubChem (CID 3437571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).