O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate

C37H40N8O6S2 — CID 161483282

IUPACO-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2cc(N)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1
InChIInChI=1S/C21H24N4O4S.C16H16N4O2S/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;1-11-2-4-12(5-3-11)15-10-16(17)19-20(15)13-6-8-14(9-7-13)23-22-21-18/h5-13H,22H2,1-4H3,(H,23,24,26);2-10H,18H2,1H3,(H2,17,19)
InChIKeyWEQKWCQKQQTKTG-UHFFFAOYSA-N
MW756.91 g/mol
LogP8.28
Rot. Bonds11

About O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate

O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate (PubChem CID 161483282) has the molecular formula C37H40N8O6S2 and a molecular weight of 756.91 g/mol. Its IUPAC name is O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound NameO-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
PubChem CID161483282
Molecular FormulaC37H40N8O6S2
Molecular Weight756.91 g/mol
Exact Mass756.25
IUPAC NameO-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2cc(N)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1
InChIInChI=1S/C21H24N4O4S.C16H16N4O2S/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;1-11-2-4-12(5-3-11)15-10-16(17)19-20(15)13-6-8-14(9-7-13)23-22-21-18/h5-13H,22H2,1-4H3,(H,23,24,26);2-10H,18H2,1H3,(H2,17,19)
InChIKeyWEQKWCQKQQTKTG-UHFFFAOYSA-N
XLogP8.28
TPSA188.95 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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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Related Compounds

tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate
CID 58833200
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)-2-pyridinyl]carbamate
CID 171682426
tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
CID 176613858
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate
CID 170111031
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-(6-amino-2-ethylsulfanylpyrimidin-4-yl)carbamate
CID 101332601
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806700

Frequently Asked Questions

What is the IUPAC name of O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The IUPAC name of O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate (CID 161483282) is O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The canonical SMILES for O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate is Cc1ccc(-c2cc(N)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)nn2-c2ccc(SOON)cc2)cc1.
What is the InChIKey of O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
The InChIKey is WEQKWCQKQQTKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S.C16H16N4O2S/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;1-11-2-4-12(5-3-11)15-10-16(17)19-20(15)13-6-8-14(9-7-13)23-22-21-18/h5-13H,22H2,1-4H3,(H,23,24,26);2-10H,18H2,1H3,(H2,17,19).
What are the key properties of O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate?
O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate has a molecular weight of 756.91 g/mol, XLogP of 8.28, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;tert-butyl N-[1-(4-aminoperoxysulfanylphenyl)-5-(4-methylphenyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 161483282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).