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

C12H16F3N3O2 — CID 141289069

IUPACbutyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-2-3-6-20-11(19)17-4-5-18-9(8-17)7-16-10(18)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyIRQAUFNOAFBMPG-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.65
Rot. Bonds3

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

butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 141289069) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebutyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID141289069
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namebutyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-2-3-6-20-11(19)17-4-5-18-9(8-17)7-16-10(18)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyIRQAUFNOAFBMPG-UHFFFAOYSA-N
XLogP2.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-bromo-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxylate
CID 70700366
tert-Butyl 3-formyl-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxylate
CID 76849820
tert-butyl 3-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 91666796
N,N-diisopropyl-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxamide
CID 56889516
3-methoxy-1-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 97467464
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine
CID 97471136
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
CID 165589107
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745920
3-methoxy-1-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746136
[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746395
2-methoxy-1-[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746668
(2S)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-2-ol
CID 137957329

Frequently Asked Questions

What is the IUPAC name of butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 141289069) is butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CCCCOC(=O)N1CCn2c(cnc2C(F)(F)F)C1.
What is the InChIKey of butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is IRQAUFNOAFBMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-2-3-6-20-11(19)17-4-5-18-9(8-17)7-16-10(18)12(13,14)15/h7H,2-6,8H2,1H3.
What are the key properties of butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 141289069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).