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

C19H26N2O4S — CID 4065613

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-6-7-13-16(22)25-18-17(14(2)20-21(18)19(3,4)5)26(23,24)15-11-9-8-10-12-15/h8-12H,6-7,13H2,1-5H3
InChIKeyIDLJGVMRERSIRV-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.87
Rot. Bonds6

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

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate (PubChem CID 4065613) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate
PubChem CID4065613
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate
SMILESCCCCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-6-7-13-16(22)25-18-17(14(2)20-21(18)19(3,4)5)26(23,24)15-11-9-8-10-12-15/h8-12H,6-7,13H2,1-5H3
InChIKeyIDLJGVMRERSIRV-UHFFFAOYSA-N
XLogP3.87
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
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] pentanoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate (CID 4065613) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate is CCCCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate?
The InChIKey is IDLJGVMRERSIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-6-7-13-16(22)25-18-17(14(2)20-21(18)19(3,4)5)26(23,24)15-11-9-8-10-12-15/h8-12H,6-7,13H2,1-5H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] pentanoate has a molecular weight of 378.49 g/mol, XLogP of 3.87, 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] pentanoate is sourced from PubChem (CID 4065613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).