(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C16H17BrClN3O — CID 7589603

IUPAC(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(NCCCl)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O/c17-13-5-3-12(4-6-13)15-14-2-1-9-20(14)10-11-21(15)16(22)19-8-7-18/h1-6,9,15H,7-8,10-11H2,(H,19,22)/t15-/m0/s1
InChIKeyAMUUCKFIHIBTQI-HNNXBMFYSA-N
MW382.69 g/mol
LogP3.60
Rot. Bonds3

About (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 7589603) has the molecular formula C16H17BrClN3O and a molecular weight of 382.69 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID7589603
Molecular FormulaC16H17BrClN3O
Molecular Weight382.69 g/mol
Exact Mass381.02
IUPAC Name(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(NCCCl)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O/c17-13-5-3-12(4-6-13)15-14-2-1-9-20(14)10-11-21(15)16(22)19-8-7-18/h1-6,9,15H,7-8,10-11H2,(H,19,22)/t15-/m0/s1
InChIKeyAMUUCKFIHIBTQI-HNNXBMFYSA-N
XLogP3.60
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16812988
1-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16812963
ethyl 3-[[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 43994582
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
ethyl 3-[[(1R)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589655
(1R)-1-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546461
ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589706
(1R)-1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589583
1-(4-bromophenyl)-N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994461
ethyl 3-[[(1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589619
1-benzyl-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965148
(1S)-N-benzyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387592

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 7589603) is (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is O=C(NCCCl)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is AMUUCKFIHIBTQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrClN3O/c17-13-5-3-12(4-6-13)15-14-2-1-9-20(14)10-11-21(15)16(22)19-8-7-18/h1-6,9,15H,7-8,10-11H2,(H,19,22)/t15-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 382.69 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-(2-chloroethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 7589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).