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

C16H18BrN3O — CID 20965039

IUPACN-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)N2CCn3cccc3C2C)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-11-10-13(5-6-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)
InChIKeyWGEYJNGFVQDIBP-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.17
Rot. Bonds1

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

N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 20965039) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID20965039
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(NC(=O)N2CCn3cccc3C2C)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-11-10-13(5-6-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)
InChIKeyWGEYJNGFVQDIBP-UHFFFAOYSA-N
XLogP4.17
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.17
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-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 20965039) is N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1cc(NC(=O)N2CCn3cccc3C2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is WGEYJNGFVQDIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-10-13(5-6-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-(4-bromo-3-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 4.17, 1 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-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 20965039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).