1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H19F3N2O2S — CID 5043551

IUPAC1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O2S/c1-15-7-9-16(10-8-15)20-19-6-3-11-25(19)12-13-26(20)29(27,28)18-5-2-4-17(14-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3
InChIKeyRPCSMCHMAVWHPU-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.61
Rot. Bonds3

About 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 5043551) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID5043551
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O2S/c1-15-7-9-16(10-8-15)20-19-6-3-11-25(19)12-13-26(20)29(27,28)18-5-2-4-17(14-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3
InChIKeyRPCSMCHMAVWHPU-UHFFFAOYSA-N
XLogP4.61
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 5043551) is 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc(C2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RPCSMCHMAVWHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-15-7-9-16(10-8-15)20-19-6-3-11-25(19)12-13-26(20)29(27,28)18-5-2-4-17(14-18)21(22,23)24/h2-11,14,20H,12-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 420.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 5043551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).