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

C20H26N2O4S — CID 3245360

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-14-17(27(24,25)16-12-6-5-7-13-16)18(22(21-14)20(2,3)4)26-19(23)15-10-8-9-11-15/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyBWPUVXPZSNGMBD-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.87
Rot. Bonds4

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

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate (PubChem CID 3245360) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate
PubChem CID3245360
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-14-17(27(24,25)16-12-6-5-7-13-16)18(22(21-14)20(2,3)4)26-19(23)15-10-8-9-11-15/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyBWPUVXPZSNGMBD-UHFFFAOYSA-N
XLogP3.87
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.87
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] cyclopentanecarboxylate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate (CID 3245360) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate is Cc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate?
The InChIKey is BWPUVXPZSNGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-17(27(24,25)16-12-6-5-7-13-16)18(22(21-14)20(2,3)4)26-19(23)15-10-8-9-11-15/h5-7,12-13,15H,8-11H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] cyclopentanecarboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.87, 4 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] cyclopentanecarboxylate is sourced from PubChem (CID 3245360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).