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

C12H17AlF3N3O2 — CID 162586824

IUPACtert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(C(F)(F)F)c2[AlH2])C1
InChIInChI=1S/C12H15F3N3O2.Al.2H/c1-11(2,3)20-10(19)18-5-4-17-6-8(12(13,14)15)16-9(17)7-18;;;/h4-5,7H2,1-3H3;;;
InChIKeyMBMDHZWCOXKRCF-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.91
Rot. Bonds

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

tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 162586824) has the molecular formula C12H17AlF3N3O2 and a molecular weight of 319.26 g/mol. Its IUPAC name is tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID162586824
Molecular FormulaC12H17AlF3N3O2
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nc(C(F)(F)F)c2[AlH2])C1
InChIInChI=1S/C12H15F3N3O2.Al.2H/c1-11(2,3)20-10(19)18-5-4-17-6-8(12(13,14)15)16-9(17)7-18;;;/h4-5,7H2,1-3H3;;;
InChIKeyMBMDHZWCOXKRCF-UHFFFAOYSA-N
XLogP0.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 2-cyano-3-piperazin-1-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 163269501
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 129261905
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
tert-butyl 1-(2-oxopropylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 157300836
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 1-(2-oxopyrrolidin-1-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 141185784
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
CID 154701035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 162586824) is tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nc(C(F)(F)F)c2[AlH2])C1.
What is the InChIKey of tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is MBMDHZWCOXKRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N3O2.Al.2H/c1-11(2,3)20-10(19)18-5-4-17-6-8(12(13,14)15)16-9(17)7-18;;;/h4-5,7H2,1-3H3;;;.
What are the key properties of tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 319.26 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 162586824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).