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

C13H13NO3 — CID 82082007

IUPAC5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1
InChIInChI=1S/C13H13NO3/c1-8-11(13(15)16)7-12(14-8)9-3-5-10(17-2)6-4-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyYBGYCFKTAQSUDU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.70
Rot. Bonds3

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

5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82082007) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82082007
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1
InChIInChI=1S/C13H13NO3/c1-8-11(13(15)16)7-12(14-8)9-3-5-10(17-2)6-4-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyYBGYCFKTAQSUDU-UHFFFAOYSA-N
XLogP2.70
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82087076
5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 4715364
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 15687843
5-(1H-indol-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82388064
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
5-(1-benzofuran-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82387639
2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
CID 82306686
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 100951026
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
CID 67038933
2-methyl-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-pyrrole-3-carboxamide
CID 86299303

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82082007) is 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is YBGYCFKTAQSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-11(13(15)16)7-12(14-8)9-3-5-10(17-2)6-4-9/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).