3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone

C13H19BrN4O — CID 4155287

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C
InChIInChI=1S/C13H19BrN4O/c1-9-11(14)12(15-16(9)2)13(19)18-7-6-17-5-3-4-10(17)8-18/h10H,3-8H2,1-2H3
InChIKeyMDMKHJCATUUBKH-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.41
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 4155287) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
PubChem CID4155287
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C
InChIInChI=1S/C13H19BrN4O/c1-9-11(14)12(15-16(9)2)13(19)18-7-6-17-5-3-4-10(17)8-18/h10H,3-8H2,1-2H3
InChIKeyMDMKHJCATUUBKH-UHFFFAOYSA-N
XLogP1.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone (CID 4155287) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is MDMKHJCATUUBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-9-11(14)12(15-16(9)2)13(19)18-7-6-17-5-3-4-10(17)8-18/h10H,3-8H2,1-2H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 327.23 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 4155287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).