5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid

C16H19NO3 — CID 82093527

IUPAC5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)O)c(C(C)C)n2C)c1
InChIInChI=1S/C16H19NO3/c1-10(2)15-13(16(18)19)9-14(17(15)3)11-6-5-7-12(8-11)20-4/h5-10H,1-4H3,(H,18,19)
InChIKeyHTSNLYDWHJTGMO-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.52
Rot. Bonds4

About 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid

5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 82093527) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID82093527
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCOc1cccc(-c2cc(C(=O)O)c(C(C)C)n2C)c1
InChIInChI=1S/C16H19NO3/c1-10(2)15-13(16(18)19)9-14(17(15)3)11-6-5-7-12(8-11)20-4/h5-10H,1-4H3,(H,18,19)
InChIKeyHTSNLYDWHJTGMO-UHFFFAOYSA-N
XLogP3.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
CID 82093513
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140
5-(3-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46171148
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one
CID 121206495
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
methyl 5-(3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222769
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 42789172
4-amino-2-(3-methoxyphenyl)benzoic acid
CID 82293595
5-(3-methoxyphenyl)-2-methyl-1-phenyl-N-(1-phenylethyl)pyrrole-3-carboxamide
CID 42665947
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 82093527) is 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid is COc1cccc(-c2cc(C(=O)O)c(C(C)C)n2C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is HTSNLYDWHJTGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)15-13(16(18)19)9-14(17(15)3)11-6-5-7-12(8-11)20-4/h5-10H,1-4H3,(H,18,19).
What are the key properties of 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid?
5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82093527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).