4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C29H31ClN4O5 — CID 123206789

About 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 123206789) has the molecular formula C29H31ClN4O5 and a molecular weight of 551.04 g/mol. Its IUPAC name is 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• PubChem CID: 123206789
• Molecular Formula: C29H31ClN4O5
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.20
• IUPAC Name: 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• SMILES: COc1ccc(C(C)N2CC(C(C)Oc3nc(-c4ccc(OC)c(OC)c4)cn4ncc(Cl)c34)CC2=O)cc1
• InChI: InChI=1S/C29H31ClN4O5/c1-17(19-6-9-22(36-3)10-7-19)33-15-21(13-27(33)35)18(2)39-29-28-23(30)14-31-34(28)16-24(32-29)20-8-11-25(37-4)26(12-20)38-5/h6-12,14,16-18,21H,13,15H2,1-5H3
• InChIKey: QTCPURPJEJKJFU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 87.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 123206789) is 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(C)N2CC(C(C)Oc3nc(-c4ccc(OC)c(OC)c4)cn4ncc(Cl)c34)CC2=O)cc1.

What is the InChIKey of 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The InChIKey is QTCPURPJEJKJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5/c1-17(19-6-9-22(36-3)10-7-19)33-15-21(13-27(33)35)18(2)39-29-28-23(30)14-31-34(28)16-24(32-29)20-8-11-25(37-4)26(12-20)38-5/h6-12,14,16-18,21H,13,15H2,1-5H3.

What are the key properties of 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 551.04 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).