5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole

C17H16BrClN4O — CID 123449726

IUPAC5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole
SMILESClc1cncc(-c2nn(CC3CCCCO3)c3ccc(Br)cc23)n1
InChIInChI=1S/C17H16BrClN4O/c18-11-4-5-15-13(7-11)17(14-8-20-9-16(19)21-14)22-23(15)10-12-3-1-2-6-24-12/h4-5,7-9,12H,1-3,6,10H2
InChIKeyMTVYTEKIRUETLD-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.48
Rot. Bonds3

About 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole

5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole (PubChem CID 123449726) has the molecular formula C17H16BrClN4O and a molecular weight of 407.70 g/mol. Its IUPAC name is 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole.

Molecular Properties

Compound Name5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole
PubChem CID123449726
Molecular FormulaC17H16BrClN4O
Molecular Weight407.70 g/mol
Exact Mass406.02
IUPAC Name5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole
SMILESClc1cncc(-c2nn(CC3CCCCO3)c3ccc(Br)cc23)n1
InChIInChI=1S/C17H16BrClN4O/c18-11-4-5-15-13(7-11)17(14-8-20-9-16(19)21-14)22-23(15)10-12-3-1-2-6-24-12/h4-5,7-9,12H,1-3,6,10H2
InChIKeyMTVYTEKIRUETLD-UHFFFAOYSA-N
XLogP4.48
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole?
The IUPAC name of 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole (CID 123449726) is 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole.
What is the SMILES notation for 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole?
The canonical SMILES for 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole is Clc1cncc(-c2nn(CC3CCCCO3)c3ccc(Br)cc23)n1.
What is the InChIKey of 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole?
The InChIKey is MTVYTEKIRUETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O/c18-11-4-5-15-13(7-11)17(14-8-20-9-16(19)21-14)22-23(15)10-12-3-1-2-6-24-12/h4-5,7-9,12H,1-3,6,10H2.
What are the key properties of 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole?
5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole has a molecular weight of 407.70 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6-chloropyrazin-2-yl)-1-(oxan-2-ylmethyl)indazole is sourced from PubChem (CID 123449726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).