1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde

C12H11FN2O — CID 45095303

IUPAC1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCn1ncc(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-2-15-12(10(8-16)7-14-15)9-3-5-11(13)6-4-9/h3-8H,2H2,1H3
InChIKeyWEWLWPBHSKNVHC-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.52
Rot. Bonds3

About 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde

1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 45095303) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID45095303
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCCn1ncc(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-2-15-12(10(8-16)7-14-15)9-3-5-11(13)6-4-9/h3-8H,2H2,1H3
InChIKeyWEWLWPBHSKNVHC-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.52
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-5-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 45095303) is 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde is CCn1ncc(C=O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is WEWLWPBHSKNVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-2-15-12(10(8-16)7-14-15)9-3-5-11(13)6-4-9/h3-8H,2H2,1H3.
What are the key properties of 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde?
1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 218.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 45095303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).