5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid

C16H19NO2 — CID 43671696

IUPAC5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO2/c1-16(2,3)12-7-5-11(6-8-12)13-9-10-14(15(18)19)17(13)4/h5-10H,1-4H3,(H,18,19)
InChIKeyYNWQFVJQYGWOFW-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.69
Rot. Bonds2

About 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid

5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 43671696) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID43671696
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO2/c1-16(2,3)12-7-5-11(6-8-12)13-9-10-14(15(18)19)17(13)4/h5-10H,1-4H3,(H,18,19)
InChIKeyYNWQFVJQYGWOFW-UHFFFAOYSA-N
XLogP3.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid (CID 43671696) is 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is YNWQFVJQYGWOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2,3)12-7-5-11(6-8-12)13-9-10-14(15(18)19)17(13)4/h5-10H,1-4H3,(H,18,19).
What are the key properties of 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid?
5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43671696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).