[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate

C18H11BrClN3O3 — CID 86577015

IUPAC[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C18H11BrClN3O3/c19-11-1-4-13(5-2-11)23-17(24)14-6-3-12(20)9-16(14)26-18(25)15-10-21-7-8-22-15/h1-10H,(H,23,24)
InChIKeyVGBYSYOMLPIOKV-UHFFFAOYSA-N
MW432.66 g/mol
LogP4.36
Rot. Bonds4

About [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate

[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate (PubChem CID 86577015) has the molecular formula C18H11BrClN3O3 and a molecular weight of 432.66 g/mol. Its IUPAC name is [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate
PubChem CID86577015
Molecular FormulaC18H11BrClN3O3
Molecular Weight432.66 g/mol
Exact Mass430.97
IUPAC Name[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C18H11BrClN3O3/c19-11-1-4-13(5-2-11)23-17(24)14-6-3-12(20)9-16(14)26-18(25)15-10-21-7-8-22-15/h1-10H,(H,23,24)
InChIKeyVGBYSYOMLPIOKV-UHFFFAOYSA-N
XLogP4.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(3-chlorophenyl)carbamoyl]phenyl] pyrazine-2-carboxylate
CID 86576933
N-(3,4-dibromophenyl)pyrazine-2-carboxamide
CID 1221988
[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate
CID 90886052
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] benzoate
CID 86575054
N-(4-bromo-3-methylphenyl)pyrazine-2-carboxamide
CID 3273013
2-bromo-4-chloro-N-pyrazin-2-ylbenzamide
CID 104853699
N-(3-bromophenyl)pyrazine-2-carboxamide
CID 139196935
N-(3-bromo-4-methylphenyl)pyrazine-2-carboxamide
CID 110699072
N-(4-sulfanylphenyl)pyrazine-2-carboxamide
CID 137223268
N-(4-aminophenyl)pyrazine-2-carboxamide
CID 16775114
2-amino-4-chloro-N-pyrazin-2-ylbenzamide
CID 43616024
N'-(5-bromo-2-chlorobenzoyl)pyrazine-2-carbohydrazide
CID 42015952

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate (CID 86577015) is [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate is O=C(Oc1cc(Cl)ccc1C(=O)Nc1ccc(Br)cc1)c1cnccn1.
What is the InChIKey of [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate?
The InChIKey is VGBYSYOMLPIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3O3/c19-11-1-4-13(5-2-11)23-17(24)14-6-3-12(20)9-16(14)26-18(25)15-10-21-7-8-22-15/h1-10H,(H,23,24).
What are the key properties of [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate?
[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate has a molecular weight of 432.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl] pyrazine-2-carboxylate is sourced from PubChem (CID 86577015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).