5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C23H24ClN3O — CID 44589413

IUPAC5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)(C)c1ccc(CN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C23H24ClN3O/c1-23(2,3)18-8-4-16(5-9-18)15-26-12-13-27-21(22(26)28)14-20(25-27)17-6-10-19(24)11-7-17/h4-11,14H,12-13,15H2,1-3H3
InChIKeyZAVDKCIYGDMXEU-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.16
Rot. Bonds3

About 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 44589413) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID44589413
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC(C)(C)c1ccc(CN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C23H24ClN3O/c1-23(2,3)18-8-4-16(5-9-18)15-26-12-13-27-21(22(26)28)14-20(25-27)17-6-10-19(24)11-7-17/h4-11,14H,12-13,15H2,1-3H3
InChIKeyZAVDKCIYGDMXEU-UHFFFAOYSA-N
XLogP5.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 44589413) is 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CC(C)(C)c1ccc(CN2CCn3nc(-c4ccc(Cl)cc4)cc3C2=O)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZAVDKCIYGDMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-23(2,3)18-8-4-16(5-9-18)15-26-12-13-27-21(22(26)28)14-20(25-27)17-6-10-19(24)11-7-17/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 393.92 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 44589413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).