1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid

C11H7FN2O4 — CID 82131402

IUPAC1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1cn(-c2cccc(F)c2)nc1C(=O)O
InChIInChI=1S/C11H7FN2O4/c12-6-2-1-3-7(4-6)14-5-8(10(15)16)9(13-14)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyJSPNLCALRAVENU-UHFFFAOYSA-N
MW250.19 g/mol
LogP1.41
Rot. Bonds3

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

1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid (PubChem CID 82131402) has the molecular formula C11H7FN2O4 and a molecular weight of 250.19 g/mol. Its IUPAC name is 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
PubChem CID82131402
Molecular FormulaC11H7FN2O4
Molecular Weight250.19 g/mol
Exact Mass250.04
IUPAC Name1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1cn(-c2cccc(F)c2)nc1C(=O)O
InChIInChI=1S/C11H7FN2O4/c12-6-2-1-3-7(4-6)14-5-8(10(15)16)9(13-14)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyJSPNLCALRAVENU-UHFFFAOYSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid (CID 82131402) is 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid is O=C(O)c1cn(-c2cccc(F)c2)nc1C(=O)O.
What is the InChIKey of 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid?
The InChIKey is JSPNLCALRAVENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O4/c12-6-2-1-3-7(4-6)14-5-8(10(15)16)9(13-14)11(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid?
1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid has a molecular weight of 250.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid is sourced from PubChem (CID 82131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).