5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one

C23H21N3O4 — CID 53180204

IUPAC5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(CC(O)c4ccc5c(c4)OCO5)ccn3n2)cc1C
InChIInChI=1S/C23H21N3O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(28)25(7-8-26(19)24-18)12-20(27)17-5-6-21-22(10-17)30-13-29-21/h3-11,20,27H,12-13H2,1-2H3
InChIKeyGRYDMVDJGQBFBS-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.24
Rot. Bonds4

About 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one

5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53180204) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53180204
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(CC(O)c4ccc5c(c4)OCO5)ccn3n2)cc1C
InChIInChI=1S/C23H21N3O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(28)25(7-8-26(19)24-18)12-20(27)17-5-6-21-22(10-17)30-13-29-21/h3-11,20,27H,12-13H2,1-2H3
InChIKeyGRYDMVDJGQBFBS-UHFFFAOYSA-N
XLogP3.24
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 99743797
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889263
5-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-one
CID 125126981
N-[2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 91892860
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889262
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332247
2-(3,4-dimethylphenyl)-5-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 95104750
5-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889270
2-(4-fluorophenyl)-5-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889183
5-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125125759
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
5-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125127405

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 53180204) is 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one is Cc1ccc(-c2cc3c(=O)n(CC(O)c4ccc5c(c4)OCO5)ccn3n2)cc1C.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is GRYDMVDJGQBFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(28)25(7-8-26(19)24-18)12-20(27)17-5-6-21-22(10-17)30-13-29-21/h3-11,20,27H,12-13H2,1-2H3.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 403.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53180204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).