1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

C12H11FN2O4 — CID 67914833

IUPAC1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O4/c1-12(11(18)19)6-9(10(16)17)14-15(12)8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWAQZRYGXTVWCL-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.32
Rot. Bonds3

About 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (PubChem CID 67914833) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
PubChem CID67914833
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O4/c1-12(11(18)19)6-9(10(16)17)14-15(12)8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyXWAQZRYGXTVWCL-UHFFFAOYSA-N
XLogP1.32
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
CID 66587772
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
(3R)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657116
1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine-2-carboxylic acid
CID 144826536
1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
CID 115055650
1-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carboxylic acid
CID 71668941
4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid
CID 115068187
3-fluoro-1-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 115055627
2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid
CID 154631323
(4R,5R)-3-(4-fluorophenyl)-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 101253365

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (CID 67914833) is 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is XWAQZRYGXTVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-12(11(18)19)6-9(10(16)17)14-15(12)8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 266.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 67914833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).