4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid

C21H19ClN2O2 — CID 138532481

IUPAC4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H19ClN2O2/c1-2-3-4-18-13-23-19(14-9-11-17(22)12-10-14)20(24-18)15-5-7-16(8-6-15)21(25)26/h5-13H,2-4H2,1H3,(H,25,26)
InChIKeySTIQPAASFFCQNT-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.50
Rot. Bonds6

About 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid

4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532481) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532481
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H19ClN2O2/c1-2-3-4-18-13-23-19(14-9-11-17(22)12-10-14)20(24-18)15-5-7-16(8-6-15)21(25)26/h5-13H,2-4H2,1H3,(H,25,26)
InChIKeySTIQPAASFFCQNT-UHFFFAOYSA-N
XLogP5.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid (CID 138532481) is 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is STIQPAASFFCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-2-3-4-18-13-23-19(14-9-11-17(22)12-10-14)20(24-18)15-5-7-16(8-6-15)21(25)26/h5-13H,2-4H2,1H3,(H,25,26).
What are the key properties of 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 366.85 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-(4-chlorophenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).