6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid

C16H17ClN2O3 — CID 67505424

IUPAC6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid
SMILESCC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O3/c1-10(2)7-8-22-15-14(11-3-5-12(17)6-4-11)19-13(9-18-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyAFMADSIYUOHNAD-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.92
Rot. Bonds6

About 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid

6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid (PubChem CID 67505424) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid
PubChem CID67505424
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid
SMILESCC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O3/c1-10(2)7-8-22-15-14(11-3-5-12(17)6-4-11)19-13(9-18-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyAFMADSIYUOHNAD-UHFFFAOYSA-N
XLogP3.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid (CID 67505424) is 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid is CC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid?
The InChIKey is AFMADSIYUOHNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-10(2)7-8-22-15-14(11-3-5-12(17)6-4-11)19-13(9-18-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid?
6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid has a molecular weight of 320.78 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(3-methylbutoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 67505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).