5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline

C25H24N6O3S — CID 171830458

IUPAC5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline
SMILESCC(Oc1ccc2[nH]nc(-c3cnn(C4CC(S(C)(=O)=O)C4)c3)c2c1)c1cccc2nccnc12
InChIInChI=1S/C25H24N6O3S/c1-15(20-4-3-5-23-25(20)27-9-8-26-23)34-18-6-7-22-21(12-18)24(30-29-22)16-13-28-31(14-16)17-10-19(11-17)35(2,32)33/h3-9,12-15,17,19H,10-11H2,1-2H3,(H,29,30)
InChIKeyNXKUHUNYQRCITM-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.26
Rot. Bonds6

About 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline

5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline (PubChem CID 171830458) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline.

Molecular Properties

Compound Name5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline
PubChem CID171830458
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline
SMILESCC(Oc1ccc2[nH]nc(-c3cnn(C4CC(S(C)(=O)=O)C4)c3)c2c1)c1cccc2nccnc12
InChIInChI=1S/C25H24N6O3S/c1-15(20-4-3-5-23-25(20)27-9-8-26-23)34-18-6-7-22-21(12-18)24(30-29-22)16-13-28-31(14-16)17-10-19(11-17)35(2,32)33/h3-9,12-15,17,19H,10-11H2,1-2H3,(H,29,30)
InChIKeyNXKUHUNYQRCITM-UHFFFAOYSA-N
XLogP4.26
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline?
The IUPAC name of 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline (CID 171830458) is 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline.
What is the SMILES notation for 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline?
The canonical SMILES for 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline is CC(Oc1ccc2[nH]nc(-c3cnn(C4CC(S(C)(=O)=O)C4)c3)c2c1)c1cccc2nccnc12.
What is the InChIKey of 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline?
The InChIKey is NXKUHUNYQRCITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-15(20-4-3-5-23-25(20)27-9-8-26-23)34-18-6-7-22-21(12-18)24(30-29-22)16-13-28-31(14-16)17-10-19(11-17)35(2,32)33/h3-9,12-15,17,19H,10-11H2,1-2H3,(H,29,30).
What are the key properties of 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline?
5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline has a molecular weight of 488.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline is sourced from PubChem (CID 171830458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).