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

C13H18F3N3O2 — CID 143807616

IUPACtert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1nc(C(F)(F)F)n2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18F3N3O2/c1-8-9-7-18(11(20)21-12(2,3)4)5-6-19(9)10(17-8)13(14,15)16/h5-7H2,1-4H3
InChIKeyGFLMIPKKCBAHPE-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.96
Rot. Bonds

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

tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 143807616) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID143807616
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1nc(C(F)(F)F)n2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18F3N3O2/c1-8-9-7-18(11(20)21-12(2,3)4)5-6-19(9)10(17-8)13(14,15)16/h5-7H2,1-4H3
InChIKeyGFLMIPKKCBAHPE-UHFFFAOYSA-N
XLogP2.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-bromo-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate
CID 57518451
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 57518450
tert-Butyl 3-broMo-2-(trifluoromethyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate
CID 58417733
7-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 58417754
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,1-[(dimethylamino)carbonyl]-5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 68011898
tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158540
tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69223386
tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69516381
tert-butyl 1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69517637
7-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-3-vinyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 69612629
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,1-(acetylamino)-5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 76849813
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,1-(formylamino)-5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 76849815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 143807616) is tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is Cc1nc(C(F)(F)F)n2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is GFLMIPKKCBAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8-9-7-18(11(20)21-12(2,3)4)5-6-19(9)10(17-8)13(14,15)16/h5-7H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 143807616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).