4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile

C18H19N3O3S — CID 55831693

IUPAC4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESCC1c2cccn2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O3S/c1-14-17-3-2-8-20(17)9-10-21(14)18(22)13-25(23,24)12-16-6-4-15(11-19)5-7-16/h2-8,14H,9-10,12-13H2,1H3
InChIKeyRBVFGLIBPRJOAP-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.88
Rot. Bonds4

About 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile

4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile (PubChem CID 55831693) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
PubChem CID55831693
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
SMILESCC1c2cccn2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O3S/c1-14-17-3-2-8-20(17)9-10-21(14)18(22)13-25(23,24)12-16-6-4-15(11-19)5-7-16/h2-8,14H,9-10,12-13H2,1H3
InChIKeyRBVFGLIBPRJOAP-UHFFFAOYSA-N
XLogP1.88
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile (CID 55831693) is 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile is CC1c2cccn2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
The InChIKey is RBVFGLIBPRJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-14-17-3-2-8-20(17)9-10-21(14)18(22)13-25(23,24)12-16-6-4-15(11-19)5-7-16/h2-8,14H,9-10,12-13H2,1H3.
What are the key properties of 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile?
4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile has a molecular weight of 357.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 55831693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).