tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate

C18H25N3O6S2 — CID 118538337

IUPACtert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
SMILESCSc1cc(C2=NN(C)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C18H25N3O6S2/c1-17(2,3)27-16(23)21(24)18(4)14(19-20(5)15(18)22)11-8-9-13(29(7,25)26)12(10-11)28-6/h8-10,24H,1-7H3
InChIKeyOTCDQHMXQGIMBG-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate

tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate (PubChem CID 118538337) has the molecular formula C18H25N3O6S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
PubChem CID118538337
Molecular FormulaC18H25N3O6S2
Molecular Weight443.55 g/mol
Exact Mass443.12
IUPAC Nametert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
SMILESCSc1cc(C2=NN(C)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C18H25N3O6S2/c1-17(2,3)27-16(23)21(24)18(4)14(19-20(5)15(18)22)11-8-9-13(29(7,25)26)12(10-11)28-6/h8-10,24H,1-7H3
InChIKeyOTCDQHMXQGIMBG-UHFFFAOYSA-N
XLogP2.37
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate (CID 118538337) is tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate is CSc1cc(C2=NN(C)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)ccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The InChIKey is OTCDQHMXQGIMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S2/c1-17(2,3)27-16(23)21(24)18(4)14(19-20(5)15(18)22)11-8-9-13(29(7,25)26)12(10-11)28-6/h8-10,24H,1-7H3.
What are the key properties of tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate has a molecular weight of 443.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate is sourced from PubChem (CID 118538337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).