6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

C23H22ClN3O4 — CID 56680129

IUPAC6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(Cl)cc4)cn3n2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-30-19-8-4-16(5-9-19)20-14-21-23(29)26(10-12-31-13-11-28)22(15-27(21)25-20)17-2-6-18(24)7-3-17/h2-9,14-15,28H,10-13H2,1H3
InChIKeyQXLGKPPNQUSZEU-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.50
Rot. Bonds8

About 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 56680129) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID56680129
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(Cl)cc4)cn3n2)cc1
InChIInChI=1S/C23H22ClN3O4/c1-30-19-8-4-16(5-9-19)20-14-21-23(29)26(10-12-31-13-11-28)22(15-27(21)25-20)17-2-6-18(24)7-3-17/h2-9,14-15,28H,10-13H2,1H3
InChIKeyQXLGKPPNQUSZEU-UHFFFAOYSA-N
XLogP3.50
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 56680129) is 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is COc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(Cl)cc4)cn3n2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is QXLGKPPNQUSZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-30-19-8-4-16(5-9-19)20-14-21-23(29)26(10-12-31-13-11-28)22(15-27(21)25-20)17-2-6-18(24)7-3-17/h2-9,14-15,28H,10-13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 439.90 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-[2-(2-hydroxyethoxy)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 56680129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).