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

C12H10F3N3O — CID 1485847

IUPAC5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c1-7-10(11(19)18-17-7)6-16-9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H2,17,18,19)/b16-6+
InChIKeyVTMYHHJHJITPFV-OMCISZLKSA-N
MW269.23 g/mol
LogP2.78
Rot. Bonds2

About 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 1485847) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID1485847
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c1-7-10(11(19)18-17-7)6-16-9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H2,17,18,19)/b16-6+
InChIKeyVTMYHHJHJITPFV-OMCISZLKSA-N
XLogP2.78
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)iminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135463019
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
CID 872788
1-(5-methylthiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]methanimine
CID 964575
1-(5-methylfuran-2-yl)-N-[3-(trifluoromethyl)phenyl]methanimine
CID 4134232
5-methyl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 136996538
4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
CID 135460928
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2398465
5-(methoxymethyl)-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1487901
N-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine
CID 50885156
1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669195
N-hydroxy-N'-[3-(trifluoromethyl)phenyl]methanimidamide
CID 20763507

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (CID 1485847) is 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is VTMYHHJHJITPFV-OMCISZLKSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-7-10(11(19)18-17-7)6-16-9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H2,17,18,19)/b16-6+.
What are the key properties of 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 269.23 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1485847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).