5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

C11H7F3N2O — CID 2781846

IUPAC5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)
InChIKeyPMKPJAJMBQBTKE-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.91
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 2781846) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
PubChem CID2781846
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)
InChIKeyPMKPJAJMBQBTKE-UHFFFAOYSA-N
XLogP2.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde (CID 2781846) is 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is PMKPJAJMBQBTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde?
5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 240.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 2781846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).