4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

C11H8F3N3O — CID 3786159

IUPAC4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-4-9(8)15-5-7-6-16-17-10(7)18/h1-6H,(H2,16,17,18)/b15-5+
InChIKeyOUFOCDVNDSQOJD-PJQLUOCWSA-N
MW255.20 g/mol
LogP2.47
Rot. Bonds2

About 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 3786159) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID3786159
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-4-9(8)15-5-7-6-16-17-10(7)18/h1-6H,(H2,16,17,18)/b15-5+
InChIKeyOUFOCDVNDSQOJD-PJQLUOCWSA-N
XLogP2.47
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (CID 3786159) is 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is OUFOCDVNDSQOJD-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-2-4-9(8)15-5-7-6-16-17-10(7)18/h1-6H,(H2,16,17,18)/b15-5+.
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 255.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3786159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).