N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C18H22BrN3O — CID 20965096

IUPACN-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCC1c2cccn2CCN1C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C18H22BrN3O/c1-3-5-17-16-6-4-9-21(16)10-11-22(17)18(23)20-14-7-8-15(19)13(2)12-14/h4,6-9,12,17H,3,5,10-11H2,1-2H3,(H,20,23)
InChIKeyQIEXBLJVCBRETO-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.95
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 20965096) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID20965096
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC NameN-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCC1c2cccn2CCN1C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C18H22BrN3O/c1-3-5-17-16-6-4-9-21(16)10-11-22(17)18(23)20-14-7-8-15(19)13(2)12-14/h4,6-9,12,17H,3,5,10-11H2,1-2H3,(H,20,23)
InChIKeyQIEXBLJVCBRETO-UHFFFAOYSA-N
XLogP4.95
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 20965096) is N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCCC1c2cccn2CCN1C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is QIEXBLJVCBRETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-3-5-17-16-6-4-9-21(16)10-11-22(17)18(23)20-14-7-8-15(19)13(2)12-14/h4,6-9,12,17H,3,5,10-11H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 376.30 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 20965096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).