tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate

C16H20N4O4 — CID 118723772

IUPACtert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)
InChIKeyPGHJYUATTUXMSH-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate

tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate (PubChem CID 118723772) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
PubChem CID118723772
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)
InChIKeyPGHJYUATTUXMSH-UHFFFAOYSA-N
XLogP1.94
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate (CID 118723772) is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The InChIKey is PGHJYUATTUXMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21).
What are the key properties of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 118723772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).