ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate

C19H14BrClN2O2 — CID 122223726

IUPACethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(Cl)c2)nc1-c1cccc(Br)c1
InChIInChI=1S/C19H14BrClN2O2/c1-2-25-19(24)18-17(13-6-3-7-14(20)9-13)23-16(11-22-18)12-5-4-8-15(21)10-12/h3-11H,2H2,1H3
InChIKeyZKTXKJFAHLWFNO-UHFFFAOYSA-N
MW417.69 g/mol
LogP5.40
Rot. Bonds4

About ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate

ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate (PubChem CID 122223726) has the molecular formula C19H14BrClN2O2 and a molecular weight of 417.69 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate
PubChem CID122223726
Molecular FormulaC19H14BrClN2O2
Molecular Weight417.69 g/mol
Exact Mass415.99
IUPAC Nameethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(Cl)c2)nc1-c1cccc(Br)c1
InChIInChI=1S/C19H14BrClN2O2/c1-2-25-19(24)18-17(13-6-3-7-14(20)9-13)23-16(11-22-18)12-5-4-8-15(21)10-12/h3-11H,2H2,1H3
InChIKeyZKTXKJFAHLWFNO-UHFFFAOYSA-N
XLogP5.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 6-(3-chlorophenyl)-2-ethyl-5-methylpyridine-3-carboxylate
CID 116532839
ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11232887
ethyl 5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 69189763
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 53271409
ethyl 3-chloro-6-(3-chlorophenyl)pyridazine-4-carboxylate
CID 121205199
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 5-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986812
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate (CID 122223726) is ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate is CCOC(=O)c1ncc(-c2cccc(Cl)c2)nc1-c1cccc(Br)c1.
What is the InChIKey of ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate?
The InChIKey is ZKTXKJFAHLWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O2/c1-2-25-19(24)18-17(13-6-3-7-14(20)9-13)23-16(11-22-18)12-5-4-8-15(21)10-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate?
ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate has a molecular weight of 417.69 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-5-(3-chlorophenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 122223726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).