tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate

C21H24N4O4S — CID 58833200

IUPACtert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1
InChIInChI=1S/C21H24N4O4S/c1-14-5-7-15(8-6-14)18-13-19(23-20(26)27-21(2,3)4)24-25(18)16-9-11-17(12-10-16)30-29-28-22/h5-13H,22H2,1-4H3,(H,23,24,26)
InChIKeyXXFRTCHTZXBOLC-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate

tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate (PubChem CID 58833200) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
PubChem CID58833200
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nametert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1
InChIInChI=1S/C21H24N4O4S/c1-14-5-7-15(8-6-14)18-13-19(23-20(26)27-21(2,3)4)24-25(18)16-9-11-17(12-10-16)30-29-28-22/h5-13H,22H2,1-4H3,(H,23,24,26)
InChIKeyXXFRTCHTZXBOLC-UHFFFAOYSA-N
XLogP5.02
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate (CID 58833200) is tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate is Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1.
What is the InChIKey of tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The InChIKey is XXFRTCHTZXBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-5-7-15(8-6-14)18-13-19(23-20(26)27-21(2,3)4)24-25(18)16-9-11-17(12-10-16)30-29-28-22/h5-13H,22H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 58833200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).