1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde

C12H11FN2O — CID 121213528

IUPAC1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(CCF)nc1-c1ccccc1
InChIInChI=1S/C12H11FN2O/c13-6-7-15-8-11(9-16)12(14-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyXSAFKRYBVXJUBX-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.33
Rot. Bonds4

About 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde

1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde (PubChem CID 121213528) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde
PubChem CID121213528
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(CCF)nc1-c1ccccc1
InChIInChI=1S/C12H11FN2O/c13-6-7-15-8-11(9-16)12(14-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyXSAFKRYBVXJUBX-UHFFFAOYSA-N
XLogP2.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.33
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-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde (CID 121213528) is 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(CCF)nc1-c1ccccc1.
What is the InChIKey of 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is XSAFKRYBVXJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c13-6-7-15-8-11(9-16)12(14-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2.
What are the key properties of 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde?
1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 218.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 121213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).