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

C13H16F3N5O4S — CID 155839174

IUPAC7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5O2S.C2HF3O2/c1-19(17,18)15-5-6-16-10(7-12-11(16)9-15)8-14-4-2-3-13-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyDCTRGVGQGYYWNF-UHFFFAOYSA-N
MW395.36 g/mol
LogP0.54
Rot. Bonds3

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

7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155839174) has the molecular formula C13H16F3N5O4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155839174
Molecular FormulaC13H16F3N5O4S
Molecular Weight395.36 g/mol
Exact Mass395.09
IUPAC Name7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5O2S.C2HF3O2/c1-19(17,18)15-5-6-16-10(7-12-11(16)9-15)8-14-4-2-3-13-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyDCTRGVGQGYYWNF-UHFFFAOYSA-N
XLogP0.54
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155839174) is 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 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is DCTRGVGQGYYWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S.C2HF3O2/c1-19(17,18)15-5-6-16-10(7-12-11(16)9-15)8-14-4-2-3-13-14;3-2(4,5)1(6)7/h2-4,7H,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of 7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
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 395.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155839174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).