1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C14H18BrF3N4O — CID 4768665

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H18BrF3N4O/c1-9-12(15)13(14(16,17)18)19-22(9)8-11(23)21-6-5-20-4-2-3-10(20)7-21/h10H,2-8H2,1H3
InChIKeyYWHUAGBHVJOCRW-UHFFFAOYSA-N
MW395.22 g/mol
LogP2.28
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 4768665) has the molecular formula C14H18BrF3N4O and a molecular weight of 395.22 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID4768665
Molecular FormulaC14H18BrF3N4O
Molecular Weight395.22 g/mol
Exact Mass394.06
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H18BrF3N4O/c1-9-12(15)13(14(16,17)18)19-22(9)8-11(23)21-6-5-20-4-2-3-10(20)7-21/h10H,2-8H2,1H3
InChIKeyYWHUAGBHVJOCRW-UHFFFAOYSA-N
XLogP2.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 4768665) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN2CCCC2C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is YWHUAGBHVJOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N4O/c1-9-12(15)13(14(16,17)18)19-22(9)8-11(23)21-6-5-20-4-2-3-10(20)7-21/h10H,2-8H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 395.22 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 4768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).