3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C20H16F3N4O+ — CID 87390976

IUPAC3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C(F)(F)F)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H16F3N4O/c21-20(22,23)18-17-12-25-9-10-27(17,24)19(26-18)15-7-4-8-16(11-15)28-13-14-5-2-1-3-6-14/h1-12H,13,24H2/q+1
InChIKeyNPQMBHDYBXOOPA-UHFFFAOYSA-N
MW385.37 g/mol
LogP4.05
Rot. Bonds4

About 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87390976) has the molecular formula C20H16F3N4O+ and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87390976
Molecular FormulaC20H16F3N4O+
Molecular Weight385.37 g/mol
Exact Mass385.13
IUPAC Name3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C(F)(F)F)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H16F3N4O/c21-20(22,23)18-17-12-25-9-10-27(17,24)19(26-18)15-7-4-8-16(11-15)28-13-14-5-2-1-3-6-14/h1-12H,13,24H2/q+1
InChIKeyNPQMBHDYBXOOPA-UHFFFAOYSA-N
XLogP4.05
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.05
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-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87390976) is 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C(F)(F)F)N=C2c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is NPQMBHDYBXOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N4O/c21-20(22,23)18-17-12-25-9-10-27(17,24)19(26-18)15-7-4-8-16(11-15)28-13-14-5-2-1-3-6-14/h1-12H,13,24H2/q+1.
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 385.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87390976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).