tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

C17H24N8O3 — CID 58539842

IUPACtert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C17H24N8O3/c1-12(26)11-25-21-15(20-22-25)13-9-19-14(10-18-13)23-5-7-24(8-6-23)16(27)28-17(2,3)4/h9-10H,5-8,11H2,1-4H3
InChIKeyXUGORBMWWNUEMF-UHFFFAOYSA-N
MW388.43 g/mol
LogP0.78
Rot. Bonds4

About tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 58539842) has the molecular formula C17H24N8O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID58539842
Molecular FormulaC17H24N8O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1
InChIInChI=1S/C17H24N8O3/c1-12(26)11-25-21-15(20-22-25)13-9-19-14(10-18-13)23-5-7-24(8-6-23)16(27)28-17(2,3)4/h9-10H,5-8,11H2,1-4H3
InChIKeyXUGORBMWWNUEMF-UHFFFAOYSA-N
XLogP0.78
TPSA119.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate
CID 58539736
tert-Butyl-4-[5-(2H-tetrazol-5-yl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58539805
1-[5-(5-Piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]propan-2-one
CID 58539936
tert-butyl 4-[(2S)-2-ethyl-4-[3-methyl-5-(1H-1,2,4-triazol-5-yl)pyrazin-2-yl]piperazin-1-yl]piperidine-1-carboxylate
CID 68043555
tert-Butyl-4-{5-[2-(2-ethoxy-2-oxoethyl)-2H-tetrazol-5-yl]pyrazin-2-yl}piperazine-1-carboxylate
CID 70866237
Ethyl {5-[5-(piperazin-1-yl)pyrazin-2-yl]-2H-tetrazol-2-yl}acetate Hydrochloride
CID 86659967
Tert-butyl 6-methyl-8-oxo-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 90402282
(S)-tert-butyl 6-methyl-8-oxo-3-(pyrazin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 90402284
tert-butyl 6-methyl-3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 90402321
(S)-tert-butyl 6-methyl-3-(pyrazin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 90402323
tert-butyl 3-(pyrazin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 90402528
2-Tert-butyl-4-[5-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 117897529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 58539842) is tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is CC(=O)Cn1nnc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)n1.
What is the InChIKey of tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is XUGORBMWWNUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O3/c1-12(26)11-25-21-15(20-22-25)13-9-19-14(10-18-13)23-5-7-24(8-6-23)16(27)28-17(2,3)4/h9-10H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(2-oxopropyl)tetrazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).