1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium

C17H21F3N3+ — CID 69043661

IUPAC1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium
SMILESCC1(C)N=C[N+]2(CCc3ccc(C(F)(F)F)cc3)CCNC=C12
InChIInChI=1S/C17H21F3N3/c1-16(2)15-11-21-8-10-23(15,12-22-16)9-7-13-3-5-14(6-4-13)17(18,19)20/h3-6,11-12,21H,7-10H2,1-2H3/q+1
InChIKeyKZZCZMGKZIHPLG-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.33
Rot. Bonds3

About 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium

1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium (PubChem CID 69043661) has the molecular formula C17H21F3N3+ and a molecular weight of 324.37 g/mol. Its IUPAC name is 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium
PubChem CID69043661
Molecular FormulaC17H21F3N3+
Molecular Weight324.37 g/mol
Exact Mass324.17
IUPAC Name1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium
SMILESCC1(C)N=C[N+]2(CCc3ccc(C(F)(F)F)cc3)CCNC=C12
InChIInChI=1S/C17H21F3N3/c1-16(2)15-11-21-8-10-23(15,12-22-16)9-7-13-3-5-14(6-4-13)17(18,19)20/h3-6,11-12,21H,7-10H2,1-2H3/q+1
InChIKeyKZZCZMGKZIHPLG-UHFFFAOYSA-N
XLogP3.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium?
The IUPAC name of 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium (CID 69043661) is 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium.
What is the SMILES notation for 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium?
The canonical SMILES for 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium is CC1(C)N=C[N+]2(CCc3ccc(C(F)(F)F)cc3)CCNC=C12.
What is the InChIKey of 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium?
The InChIKey is KZZCZMGKZIHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N3/c1-16(2)15-11-21-8-10-23(15,12-22-16)9-7-13-3-5-14(6-4-13)17(18,19)20/h3-6,11-12,21H,7-10H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium?
1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium has a molecular weight of 324.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-4-ium is sourced from PubChem (CID 69043661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).