3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C20H28BN5O4 — CID 172772487

IUPAC3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCC(=O)N1CCn2nc(Nc3c(C)ccn(B4OC(C)(C)C(C)(C)O4)c3=O)cc2C1
InChIInChI=1S/C20H28BN5O4/c1-13-7-8-25(21-29-19(3,4)20(5,6)30-21)18(28)17(13)22-16-11-15-12-24(14(2)27)9-10-26(15)23-16/h7-8,11H,9-10,12H2,1-6H3,(H,22,23)
InChIKeyNDMGABWAGRAISH-UHFFFAOYSA-N
MW413.29 g/mol
LogP1.90
Rot. Bonds3

About 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 172772487) has the molecular formula C20H28BN5O4 and a molecular weight of 413.29 g/mol. Its IUPAC name is 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID172772487
Molecular FormulaC20H28BN5O4
Molecular Weight413.29 g/mol
Exact Mass413.22
IUPAC Name3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCC(=O)N1CCn2nc(Nc3c(C)ccn(B4OC(C)(C)C(C)(C)O4)c3=O)cc2C1
InChIInChI=1S/C20H28BN5O4/c1-13-7-8-25(21-29-19(3,4)20(5,6)30-21)18(28)17(13)22-16-11-15-12-24(14(2)27)9-10-26(15)23-16/h7-8,11H,9-10,12H2,1-6H3,(H,22,23)
InChIKeyNDMGABWAGRAISH-UHFFFAOYSA-N
XLogP1.90
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 172772487) is 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CC(=O)N1CCn2nc(Nc3c(C)ccn(B4OC(C)(C)C(C)(C)O4)c3=O)cc2C1.
What is the InChIKey of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is NDMGABWAGRAISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN5O4/c1-13-7-8-25(21-29-19(3,4)20(5,6)30-21)18(28)17(13)22-16-11-15-12-24(14(2)27)9-10-26(15)23-16/h7-8,11H,9-10,12H2,1-6H3,(H,22,23).
What are the key properties of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 413.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-4-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 172772487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).