1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

C17H24N2O3S — CID 850121

IUPAC1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIInChI=1S/C17H24N2O3S/c1-7-22-15-9-8-14(17(4,5)6)11-16(15)23(20,21)19-13(3)10-12(2)18-19/h8-11H,7H2,1-6H3
InChIKeyORONAIOYWXJTOY-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.43
Rot. Bonds4

About 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 850121) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID850121
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIInChI=1S/C17H24N2O3S/c1-7-22-15-9-8-14(17(4,5)6)11-16(15)23(20,21)19-13(3)10-12(2)18-19/h8-11H,7H2,1-6H3
InChIKeyORONAIOYWXJTOY-UHFFFAOYSA-N
XLogP3.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (CID 850121) is 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C.
What is the InChIKey of 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is ORONAIOYWXJTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-7-22-15-9-8-14(17(4,5)6)11-16(15)23(20,21)19-13(3)10-12(2)18-19/h8-11H,7H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 336.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).