1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid

C15H17NO2 — CID 82362599

IUPAC1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO2/c1-4-14-13(15(17)18)7-8-16(14)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyGPFHTHITIWOBME-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.35
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid

1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid (PubChem CID 82362599) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid
PubChem CID82362599
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO2/c1-4-14-13(15(17)18)7-8-16(14)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyGPFHTHITIWOBME-UHFFFAOYSA-N
XLogP3.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
CID 82362588
2-ethyl-1-(4-hydroxy-2-methylphenyl)pyrrole-3-carboxylic acid
CID 82362615
2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid
CID 82362657
1-(4-chloro-2-methoxy-5-methylphenyl)-2-ethylpyrrole-3-carboxylic acid
CID 82362623
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
2-methyl-5-(2-methylimidazol-1-yl)benzoic acid
CID 84681738
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
methyl 1-(3,4-dimethylphenyl)-2-oxopyridine-4-carboxylate
CID 91406390
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
CID 130573287
[4-amino-1-(3,4-dimethylphenyl)piperidin-4-yl]methanol
CID 117012104

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid (CID 82362599) is 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1-c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid?
The InChIKey is GPFHTHITIWOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-14-13(15(17)18)7-8-16(14)12-6-5-10(2)11(3)9-12/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid?
1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).