[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate

C21H28N2O4S — CID 3236026

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C2CCCC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-14-10-12-17(13-11-14)28(25,26)18-15(2)22-23(21(3,4)5)19(18)27-20(24)16-8-6-7-9-16/h10-13,16H,6-9H2,1-5H3
InChIKeyWVXGWMKPDDWOAF-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.18
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate (PubChem CID 3236026) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate
PubChem CID3236026
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C2CCCC2)cc1
InChIInChI=1S/C21H28N2O4S/c1-14-10-12-17(13-11-14)28(25,26)18-15(2)22-23(21(3,4)5)19(18)27-20(24)16-8-6-7-9-16/h10-13,16H,6-9H2,1-5H3
InChIKeyWVXGWMKPDDWOAF-UHFFFAOYSA-N
XLogP4.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.18
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] cyclopentanecarboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate (CID 3236026) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C2CCCC2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate?
The InChIKey is WVXGWMKPDDWOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-10-12-17(13-11-14)28(25,26)18-15(2)22-23(21(3,4)5)19(18)27-20(24)16-8-6-7-9-16/h10-13,16H,6-9H2,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] cyclopentanecarboxylate has a molecular weight of 404.53 g/mol, XLogP of 4.18, 4 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] cyclopentanecarboxylate is sourced from PubChem (CID 3236026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).