5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid

C16H19NO2 — CID 82089263

IUPAC5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
SMILESCCn1c(-c2ccc(C)c(C)c2)cc(C(=O)O)c1C
InChIInChI=1S/C16H19NO2/c1-5-17-12(4)14(16(18)19)9-15(17)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyORMDMTZRZKWUGI-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.80
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid

5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid (PubChem CID 82089263) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
PubChem CID82089263
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
SMILESCCn1c(-c2ccc(C)c(C)c2)cc(C(=O)O)c1C
InChIInChI=1S/C16H19NO2/c1-5-17-12(4)14(16(18)19)9-15(17)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyORMDMTZRZKWUGI-UHFFFAOYSA-N
XLogP3.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-2-methyl-5-pyridin-4-ylpyrrole-3-carboxylic acid
CID 91672243
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82099746
1-cyclopropyl-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 82092878
6-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82519998
3-acetyl-6-(3,4-dimethylphenyl)-1-ethylpyridin-2-one
CID 82520107
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82089802
5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
CID 82093262
1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 4715362
1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 68561015
3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
CID 61270937
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 82297727

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid (CID 82089263) is 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid is CCn1c(-c2ccc(C)c(C)c2)cc(C(=O)O)c1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid?
The InChIKey is ORMDMTZRZKWUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-17-12(4)14(16(18)19)9-15(17)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid?
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82089263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).