5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one

C20H26BN3O3 — CID 170635766

IUPAC5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(Cc2ccccc2)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn21
InChIInChI=1S/C20H26BN3O3/c1-14-18(25)23(12-15-9-7-6-8-10-15)13-17-16(11-22-24(14)17)21-26-19(2,3)20(4,5)27-21/h6-11,14H,12-13H2,1-5H3
InChIKeyINTWLAUKMSBNNQ-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.29
Rot. Bonds3

About 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one

5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one (PubChem CID 170635766) has the molecular formula C20H26BN3O3 and a molecular weight of 367.26 g/mol. Its IUPAC name is 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
PubChem CID170635766
Molecular FormulaC20H26BN3O3
Molecular Weight367.26 g/mol
Exact Mass367.21
IUPAC Name5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(Cc2ccccc2)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn21
InChIInChI=1S/C20H26BN3O3/c1-14-18(25)23(12-15-9-7-6-8-10-15)13-17-16(11-22-24(14)17)21-26-19(2,3)20(4,5)27-21/h6-11,14H,12-13H2,1-5H3
InChIKeyINTWLAUKMSBNNQ-UHFFFAOYSA-N
XLogP2.29
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydroindol-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5307321
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CID 5307808
N-(1-benzylpiperidin-4-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5307462
N-benzyl-N-ethyl-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309270
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl)ethanone
CID 68753107
US11247989, Example 65
CID 132186521
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309577
2-[Benzyl(methyl)amino]-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 53621502
1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-(3-phenylpyrazol-1-yl)ethanone
CID 56787271
5-methyl-1-(2-methylphenyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-2-piperazinone
CID 70761246
1-(6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl)ethanone
CID 45786354
N-benzyl-N-ethyl-2-(4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-2-yl)acetamide
CID 6625280

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one?
The IUPAC name of 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one (CID 170635766) is 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one.
What is the SMILES notation for 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one?
The canonical SMILES for 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one is CC1C(=O)N(Cc2ccccc2)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn21.
What is the InChIKey of 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one?
The InChIKey is INTWLAUKMSBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN3O3/c1-14-18(25)23(12-15-9-7-6-8-10-15)13-17-16(11-22-24(14)17)21-26-19(2,3)20(4,5)27-21/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one?
5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one has a molecular weight of 367.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 170635766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).