5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde

C17H13FN2O2 — CID 2396316

IUPAC5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=O
InChIInChI=1S/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyXNKFNEYDDWWPOK-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.92
Rot. Bonds4

About 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde

5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 2396316) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID2396316
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=O
InChIInChI=1S/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyXNKFNEYDDWWPOK-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 2396316) is 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=O.
What is the InChIKey of 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is XNKFNEYDDWWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde?
5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 296.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2396316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).