1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C11H7F3N2O — CID 71606893

IUPAC1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-2-4-10(9)16-6-8(7-17)5-15-16/h1-7H
InChIKeyDDUZTGREOSAGEM-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.70
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 71606893) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID71606893
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-2-4-10(9)16-6-8(7-17)5-15-16/h1-7H
InChIKeyDDUZTGREOSAGEM-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.70
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-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 71606893) is 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is O=Cc1cnn(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is DDUZTGREOSAGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-2-4-10(9)16-6-8(7-17)5-15-16/h1-7H.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 240.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 71606893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).