5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H12FN3O3 — CID 82091667

IUPAC5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(C(=O)O)nn(C)c1N
InChIInChI=1S/C12H12FN3O3/c1-16-11(14)9(10(15-16)12(17)18)7-5-6(13)3-4-8(7)19-2/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyDJCOEACBAGJVII-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.52
Rot. Bonds3

About 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 82091667) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID82091667
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(C(=O)O)nn(C)c1N
InChIInChI=1S/C12H12FN3O3/c1-16-11(14)9(10(15-16)12(17)18)7-5-6(13)3-4-8(7)19-2/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyDJCOEACBAGJVII-UHFFFAOYSA-N
XLogP1.52
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluoro-4-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 82486252
5-amino-1-methyl-4-phenylpyrazole-3-carboxylic acid
CID 82078910
2-amino-6-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82555694
2-amino-6-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 82555680
5-amino-4-(4-ethoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 98019091
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
3-(5-fluoro-2-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 166492561
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
[5-(5-fluoro-2-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 72864790
2-fluoro-3-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 107957266
1-[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901449
2-[5-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82297374

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 82091667) is 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is COc1ccc(F)cc1-c1c(C(=O)O)nn(C)c1N.
What is the InChIKey of 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DJCOEACBAGJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-16-11(14)9(10(15-16)12(17)18)7-5-6(13)3-4-8(7)19-2/h3-5H,14H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(5-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82091667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).