1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

C18H18BrN5O — CID 67539779

IUPAC1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1
InChIInChI=1S/C18H18BrN5O/c1-12(25)23-7-5-14(6-8-23)24-11-13(9-21-24)17-10-20-16-4-2-3-15(19)18(16)22-17/h2-4,9-11,14H,5-8H2,1H3
InChIKeyITJBGKMYNHPTEP-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.44
Rot. Bonds2

About 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 67539779) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID67539779
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1
InChIInChI=1S/C18H18BrN5O/c1-12(25)23-7-5-14(6-8-23)24-11-13(9-21-24)17-10-20-16-4-2-3-15(19)18(16)22-17/h2-4,9-11,14H,5-8H2,1H3
InChIKeyITJBGKMYNHPTEP-UHFFFAOYSA-N
XLogP3.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (CID 67539779) is 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc4cccc(Br)c4n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ITJBGKMYNHPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-12(25)23-7-5-14(6-8-23)24-11-13(9-21-24)17-10-20-16-4-2-3-15(19)18(16)22-17/h2-4,9-11,14H,5-8H2,1H3.
What are the key properties of 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 400.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67539779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).