1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid

C20H19NO2 — CID 67147752

IUPAC1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2c(C)cn(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C20H19NO2/c1-14-8-10-17(11-9-14)18-15(2)12-21(19(18)20(22)23)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyATIKUEQNRLYKRV-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.52
Rot. Bonds4

About 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid

1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 67147752) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID67147752
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2c(C)cn(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C20H19NO2/c1-14-8-10-17(11-9-14)18-15(2)12-21(19(18)20(22)23)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyATIKUEQNRLYKRV-UHFFFAOYSA-N
XLogP4.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
CID 10499081
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
CID 142136243
[4-[1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 66882728
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate
CID 68913001
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
1-benzyl-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 154381681
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
1-benzyl-2-(4-methylphenyl)-4-phenylimidazole
CID 163216980
3-benzyl-5-ethylimidazole-4-carboxylic acid
CID 130117883
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid (CID 67147752) is 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(-c2c(C)cn(Cc3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is ATIKUEQNRLYKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14-8-10-17(11-9-14)18-15(2)12-21(19(18)20(22)23)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid?
1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 67147752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).