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

C15H19BrN2O — CID 78960096

IUPAC(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCC2CN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O/c1-11-9-17-7-3-6-14(17)10-18(11)15(19)12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3
InChIKeyPYFNNLBROAEARM-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.76
Rot. Bonds1

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

(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 78960096) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID78960096
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCC2CN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O/c1-11-9-17-7-3-6-14(17)10-18(11)15(19)12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3
InChIKeyPYFNNLBROAEARM-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103842020
(4-chloro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136514621
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(2-bromo-6-fluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115679088
(2,4-dibromophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103882887
[2-(aminomethyl)-4-pyridinyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 114326800
(4-amino-3,5-difluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79933931
(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 107075645
5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1H-pyridin-2-one
CID 78959581
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 78960096) is (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CC1CN2CCCC2CN1C(=O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is PYFNNLBROAEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11-9-17-7-3-6-14(17)10-18(11)15(19)12-4-2-5-13(16)8-12/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3.
What are the key properties of (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 323.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 78960096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).