8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H22F6N6O4 — CID 118746031

IUPAC8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-14-17-19-11-16(13-22-7-3-6-20-22)23(17)9-8-21(14)12-15-4-2-5-18-10-15;2*3-2(4,5)1(6)7/h2-7,10-11,14H,8-9,12-13H2,1H3;2*(H,6,7)
InChIKeyQXGSSXXKNNGZSH-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.37
Rot. Bonds4

About 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746031) has the molecular formula C21H22F6N6O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746031
Molecular FormulaC21H22F6N6O4
Molecular Weight536.43 g/mol
Exact Mass536.16
IUPAC Name8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6.2C2HF3O2/c1-14-17-19-11-16(13-22-7-3-6-20-22)23(17)9-8-21(14)12-15-4-2-5-18-10-15;2*3-2(4,5)1(6)7/h2-7,10-11,14H,8-9,12-13H2,1H3;2*(H,6,7)
InChIKeyQXGSSXXKNNGZSH-UHFFFAOYSA-N
XLogP3.37
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746031) is 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CC1c2ncc(Cn3cccn3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QXGSSXXKNNGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.2C2HF3O2/c1-14-17-19-11-16(13-22-7-3-6-20-22)23(17)9-8-21(14)12-15-4-2-5-18-10-15;2*3-2(4,5)1(6)7/h2-7,10-11,14H,8-9,12-13H2,1H3;2*(H,6,7).
What are the key properties of 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).