5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane

C45H48N10O4S2 — CID 159084633

IUPAC5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane
SMILESC.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)nc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)nc23)cn1
InChIInChI=1S/C22H23N5O2S.C22H21N5O2S.CH4/c2*1-26-14-17(12-24-26)19-15-27(30(28,29)18-10-6-3-7-11-18)22-21(19)25-20(13-23-22)16-8-4-2-5-9-16;/h3,6-7,10-16H,2,4-5,8-9H2,1H3;3,6-8,10-15H,2,4-5,9H2,1H3;1H4
InChIKeyKBHHAUZKQVBSLC-UHFFFAOYSA-N
MW857.08 g/mol
LogP8.78
Rot. Bonds8

About 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane

5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane (PubChem CID 159084633) has the molecular formula C45H48N10O4S2 and a molecular weight of 857.08 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane
PubChem CID159084633
Molecular FormulaC45H48N10O4S2
Molecular Weight857.08 g/mol
Exact Mass856.33
IUPAC Name5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane
SMILESC.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)nc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)nc23)cn1
InChIInChI=1S/C22H23N5O2S.C22H21N5O2S.CH4/c2*1-26-14-17(12-24-26)19-15-27(30(28,29)18-10-6-3-7-11-18)22-21(19)25-20(13-23-22)16-8-4-2-5-9-16;/h3,6-7,10-16H,2,4-5,8-9H2,1H3;3,6-8,10-15H,2,4-5,9H2,1H3;1H4
InChIKeyKBHHAUZKQVBSLC-UHFFFAOYSA-N
XLogP8.78
TPSA165.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.08
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane?
The IUPAC name of 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane (CID 159084633) is 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane?
The canonical SMILES for 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane is C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)nc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)nc23)cn1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane?
The InChIKey is KBHHAUZKQVBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S.C22H21N5O2S.CH4/c2*1-26-14-17(12-24-26)19-15-27(30(28,29)18-10-6-3-7-11-18)22-21(19)25-20(13-23-22)16-8-4-2-5-9-16;/h3,6-7,10-16H,2,4-5,8-9H2,1H3;3,6-8,10-15H,2,4-5,9H2,1H3;1H4.
What are the key properties of 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane?
5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane has a molecular weight of 857.08 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane is sourced from PubChem (CID 159084633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).