3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde

C11H7F3N2O — CID 62111840

IUPAC3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-5-9(6-17)15-16-10/h1-6H,(H,15,16)
InChIKeyXMORXRQZFFHWFN-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.91
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde

3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde (PubChem CID 62111840) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
PubChem CID62111840
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-5-9(6-17)15-16-10/h1-6H,(H,15,16)
InChIKeyXMORXRQZFFHWFN-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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Related Compounds

5-amino-3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 117127130
3-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 88932507
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetaldehyde
CID 87368454
7-azabicyclo[2.2.1]heptane;3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 67154905
5-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 24729811
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
3-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 134621665
6-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 133089648
2-fluoro-5-[3-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 133089606
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde (CID 62111840) is 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde is O=Cc1cc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde?
The InChIKey is XMORXRQZFFHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-5-9(6-17)15-16-10/h1-6H,(H,15,16).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde?
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-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 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 62111840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).