4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid

C21H20N2O3 — CID 138532413

IUPAC4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H20N2O3/c1-3-4-17-13-22-19(14-9-11-18(26-2)12-10-14)20(23-17)15-5-7-16(8-6-15)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyNADUVOCPTDXSBT-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.47
Rot. Bonds6

About 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid

4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid (PubChem CID 138532413) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
PubChem CID138532413
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H20N2O3/c1-3-4-17-13-22-19(14-9-11-18(26-2)12-10-14)20(23-17)15-5-7-16(8-6-15)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyNADUVOCPTDXSBT-UHFFFAOYSA-N
XLogP4.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid (CID 138532413) is 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid is CCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
The InChIKey is NADUVOCPTDXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-4-17-13-22-19(14-9-11-18(26-2)12-10-14)20(23-17)15-5-7-16(8-6-15)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).