2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid

C17H11N3O2 — CID 25052195

IUPAC2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccccc1
InChIInChI=1S/C17H11N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h1-8,10-11H,(H,21,22)
InChIKeyXMNOTSLRNISRFW-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.11
Rot. Bonds3

About 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid

2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid (PubChem CID 25052195) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid
PubChem CID25052195
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccccc1
InChIInChI=1S/C17H11N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h1-8,10-11H,(H,21,22)
InChIKeyXMNOTSLRNISRFW-UHFFFAOYSA-N
XLogP3.11
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid (CID 25052195) is 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid is N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccccc1.
What is the InChIKey of 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is XMNOTSLRNISRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h1-8,10-11H,(H,21,22).
What are the key properties of 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid?
2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-phenylpyrrol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 25052195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).