7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O4 — CID 118746249

IUPAC7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCn3cc(Cn4cccn4)nc3C2)cc1
InChIInChI=1S/C18H21N5.2C2HF3O2/c1-2-5-16(6-3-1)7-10-21-11-12-22-13-17(20-18(22)15-21)14-23-9-4-8-19-23;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10-12,14-15H2;2*(H,6,7)
InChIKeyQKCZSJKMGILNTC-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.45
Rot. Bonds5

About 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746249) has the molecular formula C22H23F6N5O4 and a molecular weight of 535.45 g/mol. Its IUPAC name is 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746249
Molecular FormulaC22H23F6N5O4
Molecular Weight535.45 g/mol
Exact Mass535.17
IUPAC Name7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCn3cc(Cn4cccn4)nc3C2)cc1
InChIInChI=1S/C18H21N5.2C2HF3O2/c1-2-5-16(6-3-1)7-10-21-11-12-22-13-17(20-18(22)15-21)14-23-9-4-8-19-23;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10-12,14-15H2;2*(H,6,7)
InChIKeyQKCZSJKMGILNTC-UHFFFAOYSA-N
XLogP3.45
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746249) is 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCn3cc(Cn4cccn4)nc3C2)cc1.
What is the InChIKey of 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QKCZSJKMGILNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.2C2HF3O2/c1-2-5-16(6-3-1)7-10-21-11-12-22-13-17(20-18(22)15-21)14-23-9-4-8-19-23;2*3-2(4,5)1(6)7/h1-6,8-9,13H,7,10-12,14-15H2;2*(H,6,7).
What are the key properties of 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).