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

C13H12FNO3 — CID 82087076

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1F
InChIInChI=1S/C13H12FNO3/c1-7-9(13(16)17)6-11(15-7)8-3-4-12(18-2)10(14)5-8/h3-6,15H,1-2H3,(H,16,17)
InChIKeyUFUZMUORTNDVNW-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.84
Rot. Bonds3

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

5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82087076) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82087076
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1F
InChIInChI=1S/C13H12FNO3/c1-7-9(13(16)17)6-11(15-7)8-3-4-12(18-2)10(14)5-8/h3-6,15H,1-2H3,(H,16,17)
InChIKeyUFUZMUORTNDVNW-UHFFFAOYSA-N
XLogP2.84
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82082007
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-methyl-5-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carboxylic acid
CID 82306686
5-(3,4-difluorophenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828389
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
5-(1H-indol-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82388064
5-(2,5-difluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828429
4-amino-6-(3-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 82087611
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
6-(3-fluoro-4-methoxyphenyl)-1H-pyridine-2-thione
CID 106517322
2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82087076) is 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c(C)[nH]2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is UFUZMUORTNDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7-9(13(16)17)6-11(15-7)8-3-4-12(18-2)10(14)5-8/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid?
5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82087076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).