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

C20H22N2O4S2 — CID 3236657

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-8-10-15(11-9-13)28(24,25)17-14(2)21-22(20(3,4)5)18(17)26-19(23)16-7-6-12-27-16/h6-12H,1-5H3
InChIKeyAGRYPPPEOJFIBA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.37
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 3236657) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID3236657
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-8-10-15(11-9-13)28(24,25)17-14(2)21-22(20(3,4)5)18(17)26-19(23)16-7-6-12-27-16/h6-12H,1-5H3
InChIKeyAGRYPPPEOJFIBA-UHFFFAOYSA-N
XLogP4.37
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate (CID 3236657) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is AGRYPPPEOJFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-8-10-15(11-9-13)28(24,25)17-14(2)21-22(20(3,4)5)18(17)26-19(23)16-7-6-12-27-16/h6-12H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3236657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).