4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid

C15H17NO2 — CID 43316725

IUPAC4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2c[nH]cc2C(=O)O)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h4-9,16H,1-3H3,(H,17,18)
InChIKeyHCOBCFAMPNTECY-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.68
Rot. Bonds2

About 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid

4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 43316725) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID43316725
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2c[nH]cc2C(=O)O)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h4-9,16H,1-3H3,(H,17,18)
InChIKeyHCOBCFAMPNTECY-UHFFFAOYSA-N
XLogP3.68
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid (CID 43316725) is 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid is CC(C)(C)c1ccc(-c2c[nH]cc2C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is HCOBCFAMPNTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h4-9,16H,1-3H3,(H,17,18).
What are the key properties of 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid?
4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 43316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).