4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid

C18H13N3O2 — CID 143040606

IUPAC4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(-c3cccnc3)cc2)c1C(=O)O
InChIInChI=1S/C18H13N3O2/c1-21-11-15(9-19)16(17(21)18(22)23)13-6-4-12(5-7-13)14-3-2-8-20-10-14/h2-8,10-11H,1H3,(H,22,23)
InChIKeyOAHAQVZXOIDSER-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.32
Rot. Bonds3

About 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid

4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid (PubChem CID 143040606) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
PubChem CID143040606
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(-c3cccnc3)cc2)c1C(=O)O
InChIInChI=1S/C18H13N3O2/c1-21-11-15(9-19)16(17(21)18(22)23)13-6-4-12(5-7-13)14-3-2-8-20-10-14/h2-8,10-11H,1H3,(H,22,23)
InChIKeyOAHAQVZXOIDSER-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
CID 143040667
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597
4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
CID 143040555
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428160
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 18956989
3-azulen-6-ylpyridine
CID 86232079
3-pyridin-3-ylbenzoic acid
CID 2795575
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
CID 70335283

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid (CID 143040606) is 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid is Cn1cc(C#N)c(-c2ccc(-c3cccnc3)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is OAHAQVZXOIDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-21-11-15(9-19)16(17(21)18(22)23)13-6-4-12(5-7-13)14-3-2-8-20-10-14/h2-8,10-11H,1H3,(H,22,23).
What are the key properties of 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid?
4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 143040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).