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

C14H18F3N5O4S — CID 118744606

IUPAC8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCC1c2ncc(Cn3cccn3)n2CCN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O2S.C2HF3O2/c1-10-12-13-8-11(9-15-5-3-4-14-15)16(12)6-7-17(10)20(2,18)19;3-2(4,5)1(6)7/h3-5,8,10H,6-7,9H2,1-2H3;(H,6,7)
InChIKeyPEEFFURVDMRKPE-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.10
Rot. Bonds3

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

8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 118744606) has the molecular formula C14H18F3N5O4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID118744606
Molecular FormulaC14H18F3N5O4S
Molecular Weight409.39 g/mol
Exact Mass409.10
IUPAC Name8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCC1c2ncc(Cn3cccn3)n2CCN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N5O2S.C2HF3O2/c1-10-12-13-8-11(9-15-5-3-4-14-15)16(12)6-7-17(10)20(2,18)19;3-2(4,5)1(6)7/h3-5,8,10H,6-7,9H2,1-2H3;(H,6,7)
InChIKeyPEEFFURVDMRKPE-UHFFFAOYSA-N
XLogP1.10
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 118744606) is 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CC1c2ncc(Cn3cccn3)n2CCN1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is PEEFFURVDMRKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S.C2HF3O2/c1-10-12-13-8-11(9-15-5-3-4-14-15)16(12)6-7-17(10)20(2,18)19;3-2(4,5)1(6)7/h3-5,8,10H,6-7,9H2,1-2H3;(H,6,7).
What are the key properties of 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 409.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).