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

C18H22BrN3O — CID 92711993

IUPAC(1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCC[C@H]1c2cccn2CCN1C(=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)/t17-/m0/s1
InChIKeyQIEXBLJVCBRETO-KRWDZBQOSA-N
MW376.30 g/mol
LogP4.95
Rot. Bonds3

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

(1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 92711993) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID92711993
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name(1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCC[C@H]1c2cccn2CCN1C(=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)/t17-/m0/s1
InChIKeyQIEXBLJVCBRETO-KRWDZBQOSA-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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Related Compounds

(1R)-N-(4-bromo-3-methylphenyl)-1-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92725847
(1S)-N-(2-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711977
(1S)-N-(3,5-dimethoxyphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711989
(1S)-1-propyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711991
N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965011
N-(4-ethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965006
1-benzyl-N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965123
N-(3,4-dichlorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17486899
(1-methylpyrazol-3-yl)-(1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 110258799
N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3425391
(1R)-N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387439
N-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5204845

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 92711993) is (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCC[C@H]1c2cccn2CCN1C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is QIEXBLJVCBRETO-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S)-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 (1S)-N-(4-bromo-3-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 92711993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).