2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline

C22H20N4O2 — CID 45190541

IUPAC2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline
SMILESc1cc(-c2cnc3ccccc3n2)cc(-c2ccn(CC3COCCO3)n2)c1
InChIInChI=1S/C22H20N4O2/c1-2-7-21-20(6-1)23-13-22(24-21)17-5-3-4-16(12-17)19-8-9-26(25-19)14-18-15-27-10-11-28-18/h1-9,12-13,18H,10-11,14-15H2
InChIKeyBTUAJSQVBRBGNQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.58
Rot. Bonds4

About 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline

2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline (PubChem CID 45190541) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline.

Molecular Properties

Compound Name2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline
PubChem CID45190541
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline
SMILESc1cc(-c2cnc3ccccc3n2)cc(-c2ccn(CC3COCCO3)n2)c1
InChIInChI=1S/C22H20N4O2/c1-2-7-21-20(6-1)23-13-22(24-21)17-5-3-4-16(12-17)19-8-9-26(25-19)14-18-15-27-10-11-28-18/h1-9,12-13,18H,10-11,14-15H2
InChIKeyBTUAJSQVBRBGNQ-UHFFFAOYSA-N
XLogP3.58
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline?
The IUPAC name of 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline (CID 45190541) is 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline.
What is the SMILES notation for 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline?
The canonical SMILES for 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline is c1cc(-c2cnc3ccccc3n2)cc(-c2ccn(CC3COCCO3)n2)c1.
What is the InChIKey of 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline?
The InChIKey is BTUAJSQVBRBGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-7-21-20(6-1)23-13-22(24-21)17-5-3-4-16(12-17)19-8-9-26(25-19)14-18-15-27-10-11-28-18/h1-9,12-13,18H,10-11,14-15H2.
What are the key properties of 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline?
2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline has a molecular weight of 372.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl]quinoxaline is sourced from PubChem (CID 45190541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).