4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid

C18H16N2O2 — CID 20887921

IUPAC4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid
SMILESCc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O2/c1-12-5-6-13(2)20(12)16-4-3-11-19-17(16)14-7-9-15(10-8-14)18(21)22/h3-11H,1-2H3,(H,21,22)
InChIKeyGVZHVTAAFVBJLF-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.85
Rot. Bonds3

About 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid

4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid (PubChem CID 20887921) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid
PubChem CID20887921
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid
SMILESCc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O2/c1-12-5-6-13(2)20(12)16-4-3-11-19-17(16)14-7-9-15(10-8-14)18(21)22/h3-11H,1-2H3,(H,21,22)
InChIKeyGVZHVTAAFVBJLF-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid (CID 20887921) is 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid is Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid?
The InChIKey is GVZHVTAAFVBJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-5-6-13(2)20(12)16-4-3-11-19-17(16)14-7-9-15(10-8-14)18(21)22/h3-11H,1-2H3,(H,21,22).
What are the key properties of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid?
4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 20887921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).