4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate

C9H11N7O2 — CID 67393988

IUPAC4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate
SMILESO=C([O-])N1CCN([N+]23C=CN=CC2=NN=N3)CC1
InChIInChI=1S/C9H11N7O2/c17-9(18)14-2-4-15(5-3-14)16-6-1-10-7-8(16)11-12-13-16/h1,6-7H,2-5H2
InChIKeyYSERIFBAQNULEE-UHFFFAOYSA-N
MW249.23 g/mol
LogP-1.07
Rot. Bonds1

About 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate

4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate (PubChem CID 67393988) has the molecular formula C9H11N7O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate
PubChem CID67393988
Molecular FormulaC9H11N7O2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate
SMILESO=C([O-])N1CCN([N+]23C=CN=CC2=NN=N3)CC1
InChIInChI=1S/C9H11N7O2/c17-9(18)14-2-4-15(5-3-14)16-6-1-10-7-8(16)11-12-13-16/h1,6-7H,2-5H2
InChIKeyYSERIFBAQNULEE-UHFFFAOYSA-N
XLogP-1.07
TPSA96.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylic acid
CID 67393989
1-[4-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone
CID 67363171
2-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidine-1-carboxylate
CID 71225902
1-[4-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone;methanol
CID 71074953
1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone
CID 66676532
1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
CID 67362735
4,5-dihydroimidazole-1-carboxylate
CID 20554060
4-(hydroxymethyl)piperidine-1-carboxylate
CID 18454833
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83155375
2-chloro-1-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 166403975
3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 154467847

Frequently Asked Questions

What is the IUPAC name of 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate?
The IUPAC name of 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate (CID 67393988) is 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate?
The canonical SMILES for 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate is O=C([O-])N1CCN([N+]23C=CN=CC2=NN=N3)CC1.
What is the InChIKey of 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate?
The InChIKey is YSERIFBAQNULEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2/c17-9(18)14-2-4-15(5-3-14)16-6-1-10-7-8(16)11-12-13-16/h1,6-7H,2-5H2.
What are the key properties of 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate?
4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate has a molecular weight of 249.23 g/mol, XLogP of -1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67393988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).