3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal

C15H17FN2O — CID 86639936

IUPAC3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O/c1-2-4-13-11-15(5-3-10-19)18(17-13)14-8-6-12(16)7-9-14/h6-11H,2-5H2,1H3
InChIKeyPKYBNXWAGRIYNC-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.10
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal

3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal (PubChem CID 86639936) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal
PubChem CID86639936
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal
SMILESCCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O/c1-2-4-13-11-15(5-3-10-19)18(17-13)14-8-6-12(16)7-9-14/h6-11H,2-5H2,1H3
InChIKeyPKYBNXWAGRIYNC-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.10
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-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal (CID 86639936) is 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal is CCCc1cc(CCC=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal?
The InChIKey is PKYBNXWAGRIYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-2-4-13-11-15(5-3-10-19)18(17-13)14-8-6-12(16)7-9-14/h6-11H,2-5H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal?
3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal has a molecular weight of 260.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-propylpyrazol-5-yl]propanal is sourced from PubChem (CID 86639936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).