2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C22H22ClN3O3 — CID 44589415

IUPAC2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CCN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1OC
InChIInChI=1S/C22H22ClN3O3/c1-28-20-8-3-15(13-21(20)29-2)9-10-25-11-12-26-19(22(25)27)14-18(24-26)16-4-6-17(23)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyWROATIFGMXFRCC-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.92
Rot. Bonds6

About 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 44589415) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID44589415
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CCN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1OC
InChIInChI=1S/C22H22ClN3O3/c1-28-20-8-3-15(13-21(20)29-2)9-10-25-11-12-26-19(22(25)27)14-18(24-26)16-4-6-17(23)7-5-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyWROATIFGMXFRCC-UHFFFAOYSA-N
XLogP3.92
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 44589415) is 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(CCN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is WROATIFGMXFRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-28-20-8-3-15(13-21(20)29-2)9-10-25-11-12-26-19(22(25)27)14-18(24-26)16-4-6-17(23)7-5-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 411.89 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 44589415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).