2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

C25H27N3O2 — CID 53092928

IUPAC2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccc(-c2cc3c(=O)n(Cc4cc(C)ccc4C)ccn3n2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-5-14-30-22-10-8-20(9-11-22)23-16-24-25(29)27(12-13-28(24)26-23)17-21-15-18(2)6-7-19(21)3/h6-13,15-16H,4-5,14,17H2,1-3H3
InChIKeyYVWIQJBPQIPHLN-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.01
Rot. Bonds7

About 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53092928) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53092928
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccc(-c2cc3c(=O)n(Cc4cc(C)ccc4C)ccn3n2)cc1
InChIInChI=1S/C25H27N3O2/c1-4-5-14-30-22-10-8-20(9-11-22)23-16-24-25(29)27(12-13-28(24)26-23)17-21-15-18(2)6-7-19(21)3/h6-13,15-16H,4-5,14,17H2,1-3H3
InChIKeyYVWIQJBPQIPHLN-UHFFFAOYSA-N
XLogP5.01
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-ethoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53043138
2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076258
11-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332137
5-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125126520
2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
CID 50742930
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889262
2-(2-butoxyphenyl)-5-ethylpyrazolo[1,5-a]pyrazin-4-one
CID 172906699
2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53093019
2-(4-ethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076191
5-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53076232
5-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125125759
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16804946

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 53092928) is 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccc(-c2cc3c(=O)n(Cc4cc(C)ccc4C)ccn3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is YVWIQJBPQIPHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-5-14-30-22-10-8-20(9-11-22)23-16-24-25(29)27(12-13-28(24)26-23)17-21-15-18(2)6-7-19(21)3/h6-13,15-16H,4-5,14,17H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 401.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53092928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).