2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C13H20BrN5O — CID 79091223

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCCn1nc(C)c(Br)c1CN1CC2CNCCN2C1=O
InChIInChI=1S/C13H20BrN5O/c1-3-19-11(12(14)9(2)16-19)8-17-7-10-6-15-4-5-18(10)13(17)20/h10,15H,3-8H2,1-2H3
InChIKeyYRRFUQHVIXYIKG-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.18
Rot. Bonds3

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091223) has the molecular formula C13H20BrN5O and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091223
Molecular FormulaC13H20BrN5O
Molecular Weight342.24 g/mol
Exact Mass341.09
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCCn1nc(C)c(Br)c1CN1CC2CNCCN2C1=O
InChIInChI=1S/C13H20BrN5O/c1-3-19-11(12(14)9(2)16-19)8-17-7-10-6-15-4-5-18(10)13(17)20/h10,15H,3-8H2,1-2H3
InChIKeyYRRFUQHVIXYIKG-UHFFFAOYSA-N
XLogP1.18
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091223) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is CCn1nc(C)c(Br)c1CN1CC2CNCCN2C1=O.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is YRRFUQHVIXYIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O/c1-3-19-11(12(14)9(2)16-19)8-17-7-10-6-15-4-5-18(10)13(17)20/h10,15H,3-8H2,1-2H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 342.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).