1-fluoropyrazole-4-carbaldehyde

C4H3FN2O — CID 175317163

IUPAC1-fluoropyrazole-4-carbaldehyde
SMILESO=Cc1cnn(F)c1
InChIInChI=1S/C4H3FN2O/c5-7-2-4(3-8)1-6-7/h1-3H
InChIKeyILLDTHKHRCIREF-UHFFFAOYSA-N
MW114.08 g/mol
LogP0.43
Rot. Bonds1

About 1-fluoropyrazole-4-carbaldehyde

1-fluoropyrazole-4-carbaldehyde (PubChem CID 175317163) has the molecular formula C4H3FN2O and a molecular weight of 114.08 g/mol. Its IUPAC name is 1-fluoropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-fluoropyrazole-4-carbaldehyde
PubChem CID175317163
Molecular FormulaC4H3FN2O
Molecular Weight114.08 g/mol
Exact Mass114.02
IUPAC Name1-fluoropyrazole-4-carbaldehyde
SMILESO=Cc1cnn(F)c1
InChIInChI=1S/C4H3FN2O/c5-7-2-4(3-8)1-6-7/h1-3H
InChIKeyILLDTHKHRCIREF-UHFFFAOYSA-N
XLogP0.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.08
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoropyrazole-4-carbaldehyde?
The IUPAC name of 1-fluoropyrazole-4-carbaldehyde (CID 175317163) is 1-fluoropyrazole-4-carbaldehyde.
What is the SMILES notation for 1-fluoropyrazole-4-carbaldehyde?
The canonical SMILES for 1-fluoropyrazole-4-carbaldehyde is O=Cc1cnn(F)c1.
What is the InChIKey of 1-fluoropyrazole-4-carbaldehyde?
The InChIKey is ILLDTHKHRCIREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FN2O/c5-7-2-4(3-8)1-6-7/h1-3H.
What are the key properties of 1-fluoropyrazole-4-carbaldehyde?
1-fluoropyrazole-4-carbaldehyde has a molecular weight of 114.08 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropyrazole-4-carbaldehyde is sourced from PubChem (CID 175317163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).