4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid

C15H9ClN4O2 — CID 90304169

IUPAC4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid
SMILESN#CCc1nc(-c2ccc(C(=O)O)cc2)c2c(Cl)nccn12
InChIInChI=1S/C15H9ClN4O2/c16-14-13-12(9-1-3-10(4-2-9)15(21)22)19-11(5-6-17)20(13)8-7-18-14/h1-4,7-8H,5H2,(H,21,22)
InChIKeyROJCKCHGRIXWAL-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.81
Rot. Bonds3

About 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid

4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid (PubChem CID 90304169) has the molecular formula C15H9ClN4O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid
PubChem CID90304169
Molecular FormulaC15H9ClN4O2
Molecular Weight312.72 g/mol
Exact Mass312.04
IUPAC Name4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid
SMILESN#CCc1nc(-c2ccc(C(=O)O)cc2)c2c(Cl)nccn12
InChIInChI=1S/C15H9ClN4O2/c16-14-13-12(9-1-3-10(4-2-9)15(21)22)19-11(5-6-17)20(13)8-7-18-14/h1-4,7-8H,5H2,(H,21,22)
InChIKeyROJCKCHGRIXWAL-UHFFFAOYSA-N
XLogP2.81
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid?
The IUPAC name of 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid (CID 90304169) is 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid?
The canonical SMILES for 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid is N#CCc1nc(-c2ccc(C(=O)O)cc2)c2c(Cl)nccn12.
What is the InChIKey of 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid?
The InChIKey is ROJCKCHGRIXWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O2/c16-14-13-12(9-1-3-10(4-2-9)15(21)22)19-11(5-6-17)20(13)8-7-18-14/h1-4,7-8H,5H2,(H,21,22).
What are the key properties of 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid?
4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid has a molecular weight of 312.72 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(cyanomethyl)imidazo[1,5-a]pyrazin-1-yl]benzoic acid is sourced from PubChem (CID 90304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).