3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one

C14H16BrN5O2 — CID 58044056

IUPAC3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one
SMILESCC(=O)N1CCn2nc(Nc3cc(Br)cn(C)c3=O)cc2C1
InChIInChI=1S/C14H16BrN5O2/c1-9(21)19-3-4-20-11(8-19)6-13(17-20)16-12-5-10(15)7-18(2)14(12)22/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyXFELGOWJIGMTJD-UHFFFAOYSA-N
MW366.22 g/mol
LogP1.45
Rot. Bonds2

About 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one

3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one (PubChem CID 58044056) has the molecular formula C14H16BrN5O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one
PubChem CID58044056
Molecular FormulaC14H16BrN5O2
Molecular Weight366.22 g/mol
Exact Mass365.05
IUPAC Name3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one
SMILESCC(=O)N1CCn2nc(Nc3cc(Br)cn(C)c3=O)cc2C1
InChIInChI=1S/C14H16BrN5O2/c1-9(21)19-3-4-20-11(8-19)6-13(17-20)16-12-5-10(15)7-18(2)14(12)22/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyXFELGOWJIGMTJD-UHFFFAOYSA-N
XLogP1.45
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-5-bromo-1-methylpyridin-2-one?
The IUPAC name of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one (CID 58044056) is 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one?
The canonical SMILES for 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one is CC(=O)N1CCn2nc(Nc3cc(Br)cn(C)c3=O)cc2C1.
What is the InChIKey of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one?
The InChIKey is XFELGOWJIGMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2/c1-9(21)19-3-4-20-11(8-19)6-13(17-20)16-12-5-10(15)7-18(2)14(12)22/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one?
3-[(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-5-bromo-1-methylpyridin-2-one has a molecular weight of 366.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-bromo-1-methylpyridin-2-one is sourced from PubChem (CID 58044056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).