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

C16H20N2O4S — CID 977848

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C16H20N2O4S/c1-11-14(23(20,21)13-9-7-6-8-10-13)15(22-12(2)19)18(17-11)16(3,4)5/h6-10H,1-5H3
InChIKeyXQYRTSQYQHLHRM-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.70
Rot. Bonds3

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

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate (PubChem CID 977848) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate
PubChem CID977848
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C16H20N2O4S/c1-11-14(23(20,21)13-9-7-6-8-10-13)15(22-12(2)19)18(17-11)16(3,4)5/h6-10H,1-5H3
InChIKeyXQYRTSQYQHLHRM-UHFFFAOYSA-N
XLogP2.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.70
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] acetate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate (CID 977848) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate is CC(=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] acetate?
The InChIKey is XQYRTSQYQHLHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-14(23(20,21)13-9-7-6-8-10-13)15(22-12(2)19)18(17-11)16(3,4)5/h6-10H,1-5H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] acetate has a molecular weight of 336.41 g/mol, XLogP of 2.70, 3 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] acetate is sourced from PubChem (CID 977848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).