1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde

C16H17FN2O — CID 63859085

IUPAC1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
SMILESC=CCC(C)c1nn(-c2ccc(F)cc2C)cc1C=O
InChIInChI=1S/C16H17FN2O/c1-4-5-11(2)16-13(10-20)9-19(18-16)15-7-6-14(17)8-12(15)3/h4,6-11H,1,5H2,2-3H3
InChIKeyZLWQKTNAIDSEJF-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde

1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde (PubChem CID 63859085) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
PubChem CID63859085
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
SMILESC=CCC(C)c1nn(-c2ccc(F)cc2C)cc1C=O
InChIInChI=1S/C16H17FN2O/c1-4-5-11(2)16-13(10-20)9-19(18-16)15-7-6-14(17)8-12(15)3/h4,6-11H,1,5H2,2-3H3
InChIKeyZLWQKTNAIDSEJF-UHFFFAOYSA-N
XLogP3.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde (CID 63859085) is 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde is C=CCC(C)c1nn(-c2ccc(F)cc2C)cc1C=O.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The InChIKey is ZLWQKTNAIDSEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-4-5-11(2)16-13(10-20)9-19(18-16)15-7-6-14(17)8-12(15)3/h4,6-11H,1,5H2,2-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde has a molecular weight of 272.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63859085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).