1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde

C13H13FN2O — CID 79820543

IUPAC1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H13FN2O/c1-3-16-7-11(8-17)13(15-16)10-5-4-9(2)12(14)6-10/h4-8H,3H2,1-2H3
InChIKeyZBJKTXLYSSVYAV-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.83
Rot. Bonds3

About 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde

1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 79820543) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID79820543
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H13FN2O/c1-3-16-7-11(8-17)13(15-16)10-5-4-9(2)12(14)6-10/h4-8H,3H2,1-2H3
InChIKeyZBJKTXLYSSVYAV-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.83
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 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde (CID 79820543) is 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2ccc(C)c(F)c2)n1.
What is the InChIKey of 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is ZBJKTXLYSSVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-3-16-7-11(8-17)13(15-16)10-5-4-9(2)12(14)6-10/h4-8H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde?
1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 232.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79820543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).