5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C5H3F3N2O — CID 28875391

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)
InChIKeySDTPLGPGUPPHCY-UHFFFAOYSA-N
MW164.09 g/mol
LogP1.24
Rot. Bonds1

About 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 28875391) has the molecular formula C5H3F3N2O and a molecular weight of 164.09 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID28875391
Molecular FormulaC5H3F3N2O
Molecular Weight164.09 g/mol
Exact Mass164.02
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)
InChIKeySDTPLGPGUPPHCY-UHFFFAOYSA-N
XLogP1.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.09
LogP ≤ 51.24
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

3-methyl-1H-pyrazole-4-carbaldehyde
CID 2760056
4-methyl-1H-pyrazole-5-carbaldehyde
CID 15906386
3-(Difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 130274307
2,2,2-Trifluoro-1-(5-(trifluoromethyl)-1H-pyrazol-4-yl)ethanone
CID 11009809
5-(Trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 66781137
1-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)ethanone
CID 82653905
5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 6986540
5-(difluoromethyl)-1H-pyrazole-4-carboxamide
CID 54533637
N-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 66663098
5-(fluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 89008781
3-(Trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 90835535
3-difluoromethyl-1H-pyrazole-4-carbonyl chloride
CID 117772000

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 28875391) is 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is SDTPLGPGUPPHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10).
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 164.09 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 28875391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).