3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal

C21H21FN2O — CID 14154379

IUPAC3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCC=O
InChIInChI=1S/C21H21FN2O/c1-15(2)20-19(9-6-14-25)21(16-10-12-17(22)13-11-16)24(23-20)18-7-4-3-5-8-18/h3-5,7-8,10-15H,6,9H2,1-2H3
InChIKeyXEFICXIUTPBPPL-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.93
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal

3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal (PubChem CID 14154379) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal
PubChem CID14154379
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal
SMILESCC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCC=O
InChIInChI=1S/C21H21FN2O/c1-15(2)20-19(9-6-14-25)21(16-10-12-17(22)13-11-16)24(23-20)18-7-4-3-5-8-18/h3-5,7-8,10-15H,6,9H2,1-2H3
InChIKeyXEFICXIUTPBPPL-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.93
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 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal (CID 14154379) is 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal is CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCC=O.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal?
The InChIKey is XEFICXIUTPBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-15(2)20-19(9-6-14-25)21(16-10-12-17(22)13-11-16)24(23-20)18-7-4-3-5-8-18/h3-5,7-8,10-15H,6,9H2,1-2H3.
What are the key properties of 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal?
3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal has a molecular weight of 336.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propanal is sourced from PubChem (CID 14154379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).