tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate

C22H26N4O5S — CID 68748546

IUPACtert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1ncccc1-n1nc(CN(C)C(=O)OC(C)(C)C)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)31-21(27)25(4)15-16-14-19(32(28,29)17-10-7-6-8-11-17)26(24-16)18-12-9-13-23-20(18)30-5/h6-14H,15H2,1-5H3
InChIKeyGCAIOQHMLFJSRI-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 68748546) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID68748546
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1ncccc1-n1nc(CN(C)C(=O)OC(C)(C)C)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)31-21(27)25(4)15-16-14-19(32(28,29)17-10-7-6-8-11-17)26(24-16)18-12-9-13-23-20(18)30-5/h6-14H,15H2,1-5H3
InChIKeyGCAIOQHMLFJSRI-UHFFFAOYSA-N
XLogP3.48
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate (CID 68748546) is tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate is COc1ncccc1-n1nc(CN(C)C(=O)OC(C)(C)C)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is GCAIOQHMLFJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-22(2,3)31-21(27)25(4)15-16-14-19(32(28,29)17-10-7-6-8-11-17)26(24-16)18-12-9-13-23-20(18)30-5/h6-14H,15H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 458.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).