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

C20H28N2O4S — CID 3240536

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4S/c1-13-9-11-15(12-10-13)27(24,25)16-14(2)21-22(20(6,7)8)17(16)26-18(23)19(3,4)5/h9-12H,1-8H3
InChIKeyWVUYTKZGHSHWOP-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.04
Rot. Bonds3

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 3240536) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate
PubChem CID3240536
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4S/c1-13-9-11-15(12-10-13)27(24,25)16-14(2)21-22(20(6,7)8)17(16)26-18(23)19(3,4)5/h9-12H,1-8H3
InChIKeyWVUYTKZGHSHWOP-UHFFFAOYSA-N
XLogP4.04
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate (CID 3240536) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is WVUYTKZGHSHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-13-9-11-15(12-10-13)27(24,25)16-14(2)21-22(20(6,7)8)17(16)26-18(23)19(3,4)5/h9-12H,1-8H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 392.52 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 3240536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).