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

C18H13N3O3 — CID 59477776

IUPAC2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESCOc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(7-15)16-11-21(10-14(16)9-19)17-8-13(18(22)23)5-6-20-17/h2-8,10-11H,1H3,(H,22,23)
InChIKeyLWACWKVPHXSUTR-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.12
Rot. Bonds4

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

2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid (PubChem CID 59477776) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
PubChem CID59477776
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESCOc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(7-15)16-11-21(10-14(16)9-19)17-8-13(18(22)23)5-6-20-17/h2-8,10-11H,1H3,(H,22,23)
InChIKeyLWACWKVPHXSUTR-UHFFFAOYSA-N
XLogP3.12
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid (CID 59477776) is 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid is COc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is LWACWKVPHXSUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(7-15)16-11-21(10-14(16)9-19)17-8-13(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-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid?
2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methoxyphenyl)pyrrol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59477776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).