1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid

C11H8FN3O3 — CID 165461071

IUPAC1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cncc(F)c2C=O)cc1C(=O)O
InChIInChI=1S/C11H8FN3O3/c1-6-7(11(17)18)4-15(14-6)10-3-13-2-9(12)8(10)5-16/h2-5H,1H3,(H,17,18)
InChIKeyPAHLLTLYUNVQCG-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.23
Rot. Bonds3

About 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid

1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 165461071) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID165461071
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cncc(F)c2C=O)cc1C(=O)O
InChIInChI=1S/C11H8FN3O3/c1-6-7(11(17)18)4-15(14-6)10-3-13-2-9(12)8(10)5-16/h2-5H,1H3,(H,17,18)
InChIKeyPAHLLTLYUNVQCG-UHFFFAOYSA-N
XLogP1.23
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid (CID 165461071) is 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2cncc(F)c2C=O)cc1C(=O)O.
What is the InChIKey of 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is PAHLLTLYUNVQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3/c1-6-7(11(17)18)4-15(14-6)10-3-13-2-9(12)8(10)5-16/h2-5H,1H3,(H,17,18).
What are the key properties of 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 249.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-4-formyl-3-pyridinyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 165461071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).