3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde

C12H9FN2O2 — CID 88865345

IUPAC3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(=O)c1nn(-c2ccccc2F)cc1C=O
InChIInChI=1S/C12H9FN2O2/c1-8(17)12-9(7-16)6-15(14-12)11-5-3-2-4-10(11)13/h2-7H,1H3
InChIKeyQVRQDBAGBQLAFM-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.03
Rot. Bonds3

About 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde

3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 88865345) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID88865345
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(=O)c1nn(-c2ccccc2F)cc1C=O
InChIInChI=1S/C12H9FN2O2/c1-8(17)12-9(7-16)6-15(14-12)11-5-3-2-4-10(11)13/h2-7H,1H3
InChIKeyQVRQDBAGBQLAFM-UHFFFAOYSA-N
XLogP2.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde (CID 88865345) is 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde is CC(=O)c1nn(-c2ccccc2F)cc1C=O.
What is the InChIKey of 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is QVRQDBAGBQLAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-8(17)12-9(7-16)6-15(14-12)11-5-3-2-4-10(11)13/h2-7H,1H3.
What are the key properties of 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde?
3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 232.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 88865345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).