3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H16ClN4O+ — CID 87658282

IUPAC3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN4O/c23-18-6-1-2-7-20(18)28-17-10-8-16(9-11-17)22-26-21(15-4-3-5-15)19-14-25-12-13-27(19,22)24/h1-14H,24H2/q+1
InChIKeyVKJQSGKTPKWUAQ-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87658282) has the molecular formula C22H16ClN4O+ and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87658282
Molecular FormulaC22H16ClN4O+
Molecular Weight387.85 g/mol
Exact Mass387.10
IUPAC Name3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClN4O/c23-18-6-1-2-7-20(18)28-17-10-8-16(9-11-17)22-26-21(15-4-3-5-15)19-14-25-12-13-27(19,22)24/h1-14H,24H2/q+1
InChIKeyVKJQSGKTPKWUAQ-UHFFFAOYSA-N
XLogP4.85
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87658282) is 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is VKJQSGKTPKWUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN4O/c23-18-6-1-2-7-20(18)28-17-10-8-16(9-11-17)22-26-21(15-4-3-5-15)19-14-25-12-13-27(19,22)24/h1-14H,24H2/q+1.
What are the key properties of 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 387.85 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87658282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).