[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate

C22H30N2O4S — CID 3475069

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-16-20(29(26,27)18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)28-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3
InChIKeyQBQXEIHQFDENFG-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.66
Rot. Bonds6

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate (PubChem CID 3475069) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
PubChem CID3475069
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-16-20(29(26,27)18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)28-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3
InChIKeyQBQXEIHQFDENFG-UHFFFAOYSA-N
XLogP4.66
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate (CID 3475069) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate is Cc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate?
The InChIKey is QBQXEIHQFDENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16-20(29(26,27)18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)28-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate has a molecular weight of 418.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 3475069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).