5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

C14H13FN2O4 — CID 107714417

IUPAC5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(=O)c1ccc(OCc2c(C(=O)O)cnn2C)cc1F
InChIInChI=1S/C14H13FN2O4/c1-8(18)10-4-3-9(5-12(10)15)21-7-13-11(14(19)20)6-16-17(13)2/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyFTXJPEOVWNJNKM-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.04
Rot. Bonds5

About 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 107714417) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID107714417
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(=O)c1ccc(OCc2c(C(=O)O)cnn2C)cc1F
InChIInChI=1S/C14H13FN2O4/c1-8(18)10-4-3-9(5-12(10)15)21-7-13-11(14(19)20)6-16-17(13)2/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyFTXJPEOVWNJNKM-UHFFFAOYSA-N
XLogP2.04
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
CID 107715578
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (CID 107714417) is 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is CC(=O)c1ccc(OCc2c(C(=O)O)cnn2C)cc1F.
What is the InChIKey of 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is FTXJPEOVWNJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-8(18)10-4-3-9(5-12(10)15)21-7-13-11(14(19)20)6-16-17(13)2/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107714417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).