2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid

C17H21NO2 — CID 82093271

IUPAC2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCCCc1ccc(-c2cc(C(=O)O)c(C(C)C)[nH]2)cc1
InChIInChI=1S/C17H21NO2/c1-4-5-12-6-8-13(9-7-12)15-10-14(17(19)20)16(18-15)11(2)3/h6-11,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyDNVBFHHQXYKLHU-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.46
Rot. Bonds5

About 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid

2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 82093271) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID82093271
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCCCc1ccc(-c2cc(C(=O)O)c(C(C)C)[nH]2)cc1
InChIInChI=1S/C17H21NO2/c1-4-5-12-6-8-13(9-7-12)15-10-14(17(19)20)16(18-15)11(2)3/h6-11,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyDNVBFHHQXYKLHU-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 165441475
2,5-dipropylbenzoic acid
CID 139904729
2-(methylamino)-6-(4-propylphenyl)pyridine-3-carboxylic acid
CID 82123790
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
ethane;4-propylbenzoic acid
CID 91047964
2-(4-propylphenyl)propanoic acid
CID 14880971
3-phenyl-2-(4-propylphenyl)benzoic acid
CID 175832931
2-oxo-6-phenyl-N-(4-propylphenyl)-1H-pyridine-3-carboxamide
CID 112830494
6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124062
4-(4-propylphenyl)-3H-1,3-thiazol-2-one
CID 43286737
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 21393239

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid (CID 82093271) is 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid is CCCc1ccc(-c2cc(C(=O)O)c(C(C)C)[nH]2)cc1.
What is the InChIKey of 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is DNVBFHHQXYKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-5-12-6-8-13(9-7-12)15-10-14(17(19)20)16(18-15)11(2)3/h6-11,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid?
2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).