1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C27H22N5O2+ — CID 87391269

IUPAC1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1onc(-c2ccccc2)c1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C27H22N5O2/c1-18-23(25(31-34-18)19-7-3-2-4-8-19)17-33-22-12-6-11-21(15-22)27-30-26(20-9-5-10-20)24-16-29-13-14-32(24,27)28/h2-16H,17,28H2,1H3/q+1
InChIKeyWOHMZTALAHSARS-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.94
Rot. Bonds6

About 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391269) has the molecular formula C27H22N5O2+ and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391269
Molecular FormulaC27H22N5O2+
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1onc(-c2ccccc2)c1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C27H22N5O2/c1-18-23(25(31-34-18)19-7-3-2-4-8-19)17-33-22-12-6-11-21(15-22)27-30-26(20-9-5-10-20)24-16-29-13-14-32(24,27)28/h2-16H,17,28H2,1H3/q+1
InChIKeyWOHMZTALAHSARS-UHFFFAOYSA-N
XLogP4.94
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
CID 87391179
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
1-(4-methoxyphenyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657060
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 87391163
[3-(3-ethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanol
CID 82128981
4-[(6-bromopyridazin-3-yl)oxymethyl]-5-methyl-3-phenyl-1,2-oxazole
CID 42629653
methyl 3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-1,2-oxazole-5-carboxylate
CID 67492296

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391269) is 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Cc1onc(-c2ccccc2)c1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is WOHMZTALAHSARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N5O2/c1-18-23(25(31-34-18)19-7-3-2-4-8-19)17-33-22-12-6-11-21(15-22)27-30-26(20-9-5-10-20)24-16-29-13-14-32(24,27)28/h2-16H,17,28H2,1H3/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 448.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).