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

C17H21NO2 — CID 82093262

IUPAC5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
SMILESCCCn1c(-c2cc(C)ccc2C)cc(C(=O)O)c1C
InChIInChI=1S/C17H21NO2/c1-5-8-18-13(4)15(17(19)20)10-16(18)14-9-11(2)6-7-12(14)3/h6-7,9-10H,5,8H2,1-4H3,(H,19,20)
InChIKeyHDTPSIAAEUFBFA-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.19
Rot. Bonds4

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

5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid (PubChem CID 82093262) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
PubChem CID82093262
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid
SMILESCCCn1c(-c2cc(C)ccc2C)cc(C(=O)O)c1C
InChIInChI=1S/C17H21NO2/c1-5-8-18-13(4)15(17(19)20)10-16(18)14-9-11(2)6-7-12(14)3/h6-7,9-10H,5,8H2,1-4H3,(H,19,20)
InChIKeyHDTPSIAAEUFBFA-UHFFFAOYSA-N
XLogP4.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid (CID 82093262) is 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid is CCCn1c(-c2cc(C)ccc2C)cc(C(=O)O)c1C.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid?
The InChIKey is HDTPSIAAEUFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-8-18-13(4)15(17(19)20)10-16(18)14-9-11(2)6-7-12(14)3/h6-7,9-10H,5,8H2,1-4H3,(H,19,20).
What are the key properties of 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid?
5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2-methyl-1-propylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82093262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).