5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid

C17H21NO2 — CID 82093263

IUPAC5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)O)c(C(C)C)n2C)c1
InChIInChI=1S/C17H21NO2/c1-10(2)16-14(17(19)20)9-15(18(16)5)13-8-11(3)6-7-12(13)4/h6-10H,1-5H3,(H,19,20)
InChIKeyCLHDCYYRIAEQKO-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.13
Rot. Bonds3

About 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid

5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 82093263) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID82093263
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(-c2cc(C(=O)O)c(C(C)C)n2C)c1
InChIInChI=1S/C17H21NO2/c1-10(2)16-14(17(19)20)9-15(18(16)5)13-8-11(3)6-7-12(13)4/h6-10H,1-5H3,(H,19,20)
InChIKeyCLHDCYYRIAEQKO-UHFFFAOYSA-N
XLogP4.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552
5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
CID 82093262
3-(2,5-dimethylphenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141377
3-(2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328624
5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
CID 82093527
1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid
CID 116828679
4-amino-2-(2,5-dimethylphenyl)benzoic acid
CID 82292983
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
6-(2,5-dimethylphenyl)-1-methyl-2-oxopyridine-3-carbothioamide
CID 82519941
5-(2,5-dimethylphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53222685
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
[5-(2,5-dimethylphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336445

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 82093263) is 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid is Cc1ccc(C)c(-c2cc(C(=O)O)c(C(C)C)n2C)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is CLHDCYYRIAEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10(2)16-14(17(19)20)9-15(18(16)5)13-8-11(3)6-7-12(13)4/h6-10H,1-5H3,(H,19,20).
What are the key properties of 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82093263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).