[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate

C19H16BrN3O3 — CID 2653815

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O3/c1-12-9-16(13(2)23(12)15-5-3-14(20)4-6-15)18(24)11-26-19(25)17-10-21-7-8-22-17/h3-10H,11H2,1-2H3
InChIKeyDGHCTGFRPBCACX-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.69
Rot. Bonds5

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2653815) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2653815
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O3/c1-12-9-16(13(2)23(12)15-5-3-14(20)4-6-15)18(24)11-26-19(25)17-10-21-7-8-22-17/h3-10H,11H2,1-2H3
InChIKeyDGHCTGFRPBCACX-UHFFFAOYSA-N
XLogP3.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 2653815) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is DGHCTGFRPBCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-12-9-16(13(2)23(12)15-5-3-14(20)4-6-15)18(24)11-26-19(25)17-10-21-7-8-22-17/h3-10H,11H2,1-2H3.
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2653815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).