5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid

C16H19NO2 — CID 82089274

IUPAC5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1
InChIInChI=1S/C16H19NO2/c1-4-10(2)12-5-7-13(8-6-12)15-9-14(16(18)19)11(3)17-15/h5-10,17H,4H2,1-3H3,(H,18,19)
InChIKeyHVPHABOKLHHYNU-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.20
Rot. Bonds4

About 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid

5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82089274) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82089274
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1
InChIInChI=1S/C16H19NO2/c1-4-10(2)12-5-7-13(8-6-12)15-9-14(16(18)19)11(3)17-15/h5-10,17H,4H2,1-3H3,(H,18,19)
InChIKeyHVPHABOKLHHYNU-UHFFFAOYSA-N
XLogP4.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
CID 82306686
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
5-(1H-indol-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82388064
2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid
CID 82093271
magnesium;2,4-di(butan-2-yl)benzoic acid;hydride
CID 174681297
5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82087076
2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
CID 67038933
5-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 141243748
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82089274) is 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is CCC(C)c1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is HVPHABOKLHHYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-10(2)12-5-7-13(8-6-12)15-9-14(16(18)19)11(3)17-15/h5-10,17H,4H2,1-3H3,(H,18,19).
What are the key properties of 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82089274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).