1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde

C12H11FN2O — CID 4962243

IUPAC1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=O
InChIInChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKeyAXOXHQSHPSKAID-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.44
Rot. Bonds2

About 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 4962243) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID4962243
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=O
InChIInChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKeyAXOXHQSHPSKAID-UHFFFAOYSA-N
XLogP2.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.44
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-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 4962243) is 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(-c2ccc(F)cc2)c(C)c1C=O.
What is the InChIKey of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is AXOXHQSHPSKAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 218.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 4962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).