4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C21H23BrN4O3 — CID 123463347

IUPAC4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2CC(C(C)Oc3nc(Br)cn4nccc34)CC2=O)cc1
InChIInChI=1S/C21H23BrN4O3/c1-13(15-4-6-17(28-3)7-5-15)25-11-16(10-20(25)27)14(2)29-21-18-8-9-23-26(18)12-19(22)24-21/h4-9,12-14,16H,10-11H2,1-3H3
InChIKeyYFELTBKQORZCCL-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.88
Rot. Bonds6

About 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 123463347) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID123463347
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(C)N2CC(C(C)Oc3nc(Br)cn4nccc34)CC2=O)cc1
InChIInChI=1S/C21H23BrN4O3/c1-13(15-4-6-17(28-3)7-5-15)25-11-16(10-20(25)27)14(2)29-21-18-8-9-23-26(18)12-19(22)24-21/h4-9,12-14,16H,10-11H2,1-3H3
InChIKeyYFELTBKQORZCCL-UHFFFAOYSA-N
XLogP3.88
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 123463347) is 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(C)N2CC(C(C)Oc3nc(Br)cn4nccc34)CC2=O)cc1.
What is the InChIKey of 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is YFELTBKQORZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-13(15-4-6-17(28-3)7-5-15)25-11-16(10-20(25)27)14(2)29-21-18-8-9-23-26(18)12-19(22)24-21/h4-9,12-14,16H,10-11H2,1-3H3.
What are the key properties of 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 459.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromopyrazolo[1,5-a]pyrazin-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123463347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).