tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C13H16F3N7O2 — CID 141322294

IUPACtert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(-c3nn[nH]n3)c2C1
InChIInChI=1S/C13H16F3N7O2/c1-12(2,3)25-11(24)22-4-5-23-7(6-22)8(9-18-20-21-19-9)17-10(23)13(14,15)16/h4-6H2,1-3H3,(H,18,19,20,21)
InChIKeyODKWEONXAUHDSI-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 141322294) has the molecular formula C13H16F3N7O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID141322294
Molecular FormulaC13H16F3N7O2
Molecular Weight359.31 g/mol
Exact Mass359.13
IUPAC Nametert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(-c3nn[nH]n3)c2C1
InChIInChI=1S/C13H16F3N7O2/c1-12(2,3)25-11(24)22-4-5-23-7(6-22)8(9-18-20-21-19-9)17-10(23)13(14,15)16/h4-6H2,1-3H3,(H,18,19,20,21)
InChIKeyODKWEONXAUHDSI-UHFFFAOYSA-N
XLogP1.83
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 141322294) is tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(-c3nn[nH]n3)c2C1.
What is the InChIKey of tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is ODKWEONXAUHDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O2/c1-12(2,3)25-11(24)22-4-5-23-7(6-22)8(9-18-20-21-19-9)17-10(23)13(14,15)16/h4-6H2,1-3H3,(H,18,19,20,21).
What are the key properties of tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 359.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 141322294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).