1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride

C10H8ClN3 — CID 87102455

IUPAC1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
SMILESC1=CC(C2=C3C=NC=C[NH+]3C=N2)=C1.[Cl-]
InChIInChI=1S/C10H7N3.ClH/c1-2-8(3-1)10-9-6-11-4-5-13(9)7-12-10;/h1-7H;1H
InChIKeyTYGPORPXLCJEBW-UHFFFAOYSA-N
MW205.65 g/mol
LogP-2.82
Rot. Bonds1

About 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride

1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride (PubChem CID 87102455) has the molecular formula C10H8ClN3 and a molecular weight of 205.65 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride.

Molecular Properties

Compound Name1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
PubChem CID87102455
Molecular FormulaC10H8ClN3
Molecular Weight205.65 g/mol
Exact Mass205.04
IUPAC Name1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
SMILESC1=CC(C2=C3C=NC=C[NH+]3C=N2)=C1.[Cl-]
InChIInChI=1S/C10H7N3.ClH/c1-2-8(3-1)10-9-6-11-4-5-13(9)7-12-10;/h1-7H;1H
InChIKeyTYGPORPXLCJEBW-UHFFFAOYSA-N
XLogP-2.82
TPSA29.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The IUPAC name of 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride (CID 87102455) is 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride.
What is the SMILES notation for 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The canonical SMILES for 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride is C1=CC(C2=C3C=NC=C[NH+]3C=N2)=C1.[Cl-].
What is the InChIKey of 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The InChIKey is TYGPORPXLCJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3.ClH/c1-2-8(3-1)10-9-6-11-4-5-13(9)7-12-10;/h1-7H;1H.
What are the key properties of 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride has a molecular weight of 205.65 g/mol, XLogP of -2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride is sourced from PubChem (CID 87102455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).