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

C23H32N2O4S — CID 5175265

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCC2CCCC2)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-10-13-19(14-11-16)30(27,28)21-17(2)24-25(23(3,4)5)22(21)29-20(26)15-12-18-8-6-7-9-18/h10-11,13-14,18H,6-9,12,15H2,1-5H3
InChIKeyOTYYFEWEWCEXQL-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.96
Rot. Bonds6

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate (PubChem CID 5175265) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
PubChem CID5175265
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCC2CCCC2)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-10-13-19(14-11-16)30(27,28)21-17(2)24-25(23(3,4)5)22(21)29-20(26)15-12-18-8-6-7-9-18/h10-11,13-14,18H,6-9,12,15H2,1-5H3
InChIKeyOTYYFEWEWCEXQL-UHFFFAOYSA-N
XLogP4.96
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 3475069
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
CID 3632887
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
CID 3468043
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-nitrobenzoate
CID 3286721
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-phenylprop-2-enoate
CID 3638600
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
CID 5071444
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 4643179

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate (CID 5175265) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CCC2CCCC2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate?
The InChIKey is OTYYFEWEWCEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-16-10-13-19(14-11-16)30(27,28)21-17(2)24-25(23(3,4)5)22(21)29-20(26)15-12-18-8-6-7-9-18/h10-11,13-14,18H,6-9,12,15H2,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate has a molecular weight of 432.59 g/mol, XLogP of 4.96, 6 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] 3-cyclopentylpropanoate is sourced from PubChem (CID 5175265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).