1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

C12H9FN2O4 — CID 22224480

IUPAC1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyCUQYSKXGRDVRLF-UHFFFAOYSA-N
MW264.21 g/mol
LogP1.47
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 22224480) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
PubChem CID22224480
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)n1
InChIInChI=1S/C12H9FN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyCUQYSKXGRDVRLF-UHFFFAOYSA-N
XLogP1.47
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 1249318
5-Isopropyl-2-phenyl-2H-pyrazole-3-carboxylic acid
CID 847162
1-Phenyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 22250323
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58981242
3-Tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
CID 82306381

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid (CID 22224480) is 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is O=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is CUQYSKXGRDVRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid?
1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 22224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).