2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid

C18H13N3O2 — CID 59477912

IUPAC2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1
InChIInChI=1S/C18H13N3O2/c1-12-3-2-4-13(7-12)16-11-21(10-15(16)9-19)17-8-14(18(22)23)5-6-20-17/h2-8,10-11H,1H3,(H,22,23)
InChIKeyJEUSHHWFUHHFFR-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.42
Rot. Bonds3

About 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid

2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid (PubChem CID 59477912) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
PubChem CID59477912
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1
InChIInChI=1S/C18H13N3O2/c1-12-3-2-4-13(7-12)16-11-21(10-15(16)9-19)17-8-14(18(22)23)5-6-20-17/h2-8,10-11H,1H3,(H,22,23)
InChIKeyJEUSHHWFUHHFFR-UHFFFAOYSA-N
XLogP3.42
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.42
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-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid (CID 59477912) is 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid is Cc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is JEUSHHWFUHHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-3-2-4-13(7-12)16-11-21(10-15(16)9-19)17-8-14(18(22)23)5-6-20-17/h2-8,10-11H,1H3,(H,22,23).
What are the key properties of 2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
2-[3-cyano-4-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 3.42, 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-(3-methylphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59477912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).