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

C13H16BrF3N4O — CID 4767674

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C13H16BrF3N4O/c1-19-10(9(14)11(18-19)13(15,16)17)12(22)21-6-5-20-4-2-3-8(20)7-21/h8H,2-7H2,1H3
InChIKeyPOVJHGCQFABQJX-UHFFFAOYSA-N
MW381.20 g/mol
LogP2.12
Rot. Bonds1

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 4767674) has the molecular formula C13H16BrF3N4O and a molecular weight of 381.20 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID4767674
Molecular FormulaC13H16BrF3N4O
Molecular Weight381.20 g/mol
Exact Mass380.05
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C13H16BrF3N4O/c1-19-10(9(14)11(18-19)13(15,16)17)12(22)21-6-5-20-4-2-3-8(20)7-21/h8H,2-7H2,1H3
InChIKeyPOVJHGCQFABQJX-UHFFFAOYSA-N
XLogP2.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 52.12
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-methyl-3-(trifluoromethyl)pyrazol-5-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-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 4767674) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-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-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is POVJHGCQFABQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N4O/c1-19-10(9(14)11(18-19)13(15,16)17)12(22)21-6-5-20-4-2-3-8(20)7-21/h8H,2-7H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 381.20 g/mol, XLogP of 2.12, 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-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 4767674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).