tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate

C13H16ClN5O3 — CID 176622296

IUPACtert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Nc2cnc(Cl)cn2)CC1=O
InChIInChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)19-7-8(4-11(19)20)17-18-10-6-15-9(14)5-16-10/h5-6H,4,7H2,1-3H3,(H,16,18)/b17-8+
InChIKeyNJZCLSVHWWCLPS-CAOOACKPSA-N
MW325.76 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate

tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 176622296) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID176622296
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Nametert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Nc2cnc(Cl)cn2)CC1=O
InChIInChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)19-7-8(4-11(19)20)17-18-10-6-15-9(14)5-16-10/h5-6H,4,7H2,1-3H3,(H,16,18)/b17-8+
InChIKeyNJZCLSVHWWCLPS-CAOOACKPSA-N
XLogP2.07
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
CID 166837005
tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676971
N-(5-chloropyrazin-2-yl)-3,3-dimethylbutanamide
CID 104964213
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
N-(5-chloropyrazin-2-yl)-2,2-dimethylpropanamide
CID 107595750
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
CID 118348145
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;tert-butyl 7-chloro-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate;methane
CID 160918751
tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate
CID 164926989

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate (CID 176622296) is tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=N/Nc2cnc(Cl)cn2)CC1=O.
What is the InChIKey of tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is NJZCLSVHWWCLPS-CAOOACKPSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-13(2,3)22-12(21)19-7-8(4-11(19)20)17-18-10-6-15-9(14)5-16-10/h5-6H,4,7H2,1-3H3,(H,16,18)/b17-8+.
What are the key properties of tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 325.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-[(5-chloropyrazin-2-yl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 176622296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).