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

C12H18BrN5O — CID 79091701

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1nn(C)c(CN2CC3CNCCN3C2=O)c1Br
InChIInChI=1S/C12H18BrN5O/c1-8-11(13)10(16(2)15-8)7-17-6-9-5-14-3-4-18(9)12(17)19/h9,14H,3-7H2,1-2H3
InChIKeyLJSLLHBFKGPAKE-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.70
Rot. Bonds2

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

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79091701) has the molecular formula C12H18BrN5O and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79091701
Molecular FormulaC12H18BrN5O
Molecular Weight328.21 g/mol
Exact Mass327.07
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1nn(C)c(CN2CC3CNCCN3C2=O)c1Br
InChIInChI=1S/C12H18BrN5O/c1-8-11(13)10(16(2)15-8)7-17-6-9-5-14-3-4-18(9)12(17)19/h9,14H,3-7H2,1-2H3
InChIKeyLJSLLHBFKGPAKE-UHFFFAOYSA-N
XLogP0.70
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79091701) is 2-[(4-bromo-1,3-dimethylpyrazol-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-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cc1nn(C)c(CN2CC3CNCCN3C2=O)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is LJSLLHBFKGPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O/c1-8-11(13)10(16(2)15-8)7-17-6-9-5-14-3-4-18(9)12(17)19/h9,14H,3-7H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).