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

C16H12N4O2 — CID 139347460

IUPAC3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESN#Cc1cccc(C#Cc2ncc3n2CCN(C(=O)O)C3)c1
InChIInChI=1S/C16H12N4O2/c17-9-13-3-1-2-12(8-13)4-5-15-18-10-14-11-19(16(21)22)6-7-20(14)15/h1-3,8,10H,6-7,11H2,(H,21,22)
InChIKeyASMLIXPBTFUXIL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.65
Rot. Bonds

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

3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 139347460) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID139347460
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESN#Cc1cccc(C#Cc2ncc3n2CCN(C(=O)O)C3)c1
InChIInChI=1S/C16H12N4O2/c17-9-13-3-1-2-12(8-13)4-5-15-18-10-14-11-19(16(21)22)6-7-20(14)15/h1-3,8,10H,6-7,11H2,(H,21,22)
InChIKeyASMLIXPBTFUXIL-UHFFFAOYSA-N
XLogP1.65
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 150605771
3-[2-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347473
3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347500
3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347521
3-[2-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347476
7-cyano-6-(2-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064683
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 71767413
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 139347460) is 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is N#Cc1cccc(C#Cc2ncc3n2CCN(C(=O)O)C3)c1.
What is the InChIKey of 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is ASMLIXPBTFUXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c17-9-13-3-1-2-12(8-13)4-5-15-18-10-14-11-19(16(21)22)6-7-20(14)15/h1-3,8,10H,6-7,11H2,(H,21,22).
What are the key properties of 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 139347460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).