2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H19BrN4O2 — CID 79927442

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCc1nn(C)c(CN2CC(=O)N3CCCC3C2=O)c1Br
InChIInChI=1S/C14H19BrN4O2/c1-3-9-13(15)11(17(2)16-9)7-18-8-12(20)19-6-4-5-10(19)14(18)21/h10H,3-8H2,1-2H3
InChIKeyTVPTTWYGAQZQOR-UHFFFAOYSA-N
MW355.24 g/mol
LogP1.08
Rot. Bonds3

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79927442) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79927442
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCc1nn(C)c(CN2CC(=O)N3CCCC3C2=O)c1Br
InChIInChI=1S/C14H19BrN4O2/c1-3-9-13(15)11(17(2)16-9)7-18-8-12(20)19-6-4-5-10(19)14(18)21/h10H,3-8H2,1-2H3
InChIKeyTVPTTWYGAQZQOR-UHFFFAOYSA-N
XLogP1.08
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825016
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
2-[2-(propan-2-ylamino)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940879
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
2-(1,3-thiazol-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944925
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79927442) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCc1nn(C)c(CN2CC(=O)N3CCCC3C2=O)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is TVPTTWYGAQZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-3-9-13(15)11(17(2)16-9)7-18-8-12(20)19-6-4-5-10(19)14(18)21/h10H,3-8H2,1-2H3.
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 355.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79927442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).