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

C20H15ClF3N3O — CID 87391371

IUPAC3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
SMILESFC(F)(F)C1=C2C=NC=C[NH+]2C(c2cccc(OCc3ccccc3)c2)=N1.[Cl-]
InChIInChI=1S/C20H14F3N3O.ClH/c21-20(22,23)18-17-12-24-9-10-26(17)19(25-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14;/h1-12H,13H2;1H
InChIKeyUHDXDCDCCBNPMG-UHFFFAOYSA-N
MW405.81 g/mol
LogP0.24
Rot. Bonds4

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

3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride (PubChem CID 87391371) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
PubChem CID87391371
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride
SMILESFC(F)(F)C1=C2C=NC=C[NH+]2C(c2cccc(OCc3ccccc3)c2)=N1.[Cl-]
InChIInChI=1S/C20H14F3N3O.ClH/c21-20(22,23)18-17-12-24-9-10-26(17)19(25-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14;/h1-12H,13H2;1H
InChIKeyUHDXDCDCCBNPMG-UHFFFAOYSA-N
XLogP0.24
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride (CID 87391371) is 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride is FC(F)(F)C1=C2C=NC=C[NH+]2C(c2cccc(OCc3ccccc3)c2)=N1.[Cl-].
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
The InChIKey is UHDXDCDCCBNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O.ClH/c21-20(22,23)18-17-12-24-9-10-26(17)19(25-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14;/h1-12H,13H2;1H.
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride?
3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride has a molecular weight of 405.81 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-(trifluoromethyl)-4H-imidazo[1,5-a]pyrazin-4-ium chloride is sourced from PubChem (CID 87391371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).