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

C20H20N4O2 — CID 150605771

IUPACtert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cnc2C#Cc2cccc(C#N)c2)C1
InChIInChI=1S/C20H20N4O2/c1-20(2,3)26-19(25)23-9-10-24-17(14-23)13-22-18(24)8-7-15-5-4-6-16(11-15)12-21/h4-6,11,13H,9-10,14H2,1-3H3
InChIKeyISVNVNIXFRMURE-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.91
Rot. Bonds

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

tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 150605771) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID150605771
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nametert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cnc2C#Cc2cccc(C#N)c2)C1
InChIInChI=1S/C20H20N4O2/c1-20(2,3)26-19(25)23-9-10-24-17(14-23)13-22-18(24)8-7-15-5-4-6-16(11-15)12-21/h4-6,11,13H,9-10,14H2,1-3H3
InChIKeyISVNVNIXFRMURE-UHFFFAOYSA-N
XLogP2.91
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 70700366
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CID 170974997
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
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CID 135337609
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347521
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769
tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 150605771) is tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cnc2C#Cc2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is ISVNVNIXFRMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-20(2,3)26-19(25)23-9-10-24-17(14-23)13-22-18(24)8-7-15-5-4-6-16(11-15)12-21/h4-6,11,13H,9-10,14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 150605771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).