tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate

C14H22N4O3 — CID 67986535

IUPACtert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2ncccc2=O)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-9-7-16(8-10-17)11-18-12(19)5-4-6-15-18/h4-6H,7-11H2,1-3H3
InChIKeyRLDFTEWDIAFTNO-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.75
Rot. Bonds2

About tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 67986535) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID67986535
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2ncccc2=O)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-9-7-16(8-10-17)11-18-12(19)5-4-6-15-18/h4-6H,7-11H2,1-3H3
InChIKeyRLDFTEWDIAFTNO-UHFFFAOYSA-N
XLogP0.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate (CID 67986535) is tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cn2ncccc2=O)CC1.
What is the InChIKey of tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is RLDFTEWDIAFTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-9-7-16(8-10-17)11-18-12(19)5-4-6-15-18/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-oxopyridazin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67986535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).