4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C13H12F3N3O — CID 4295180

IUPAC4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCc1cccc(C)c1/N=C/c1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C13H12F3N3O/c1-7-4-3-5-8(2)10(7)17-6-9-11(13(14,15)16)18-19-12(9)20/h3-6H,1-2H3,(H2,18,19,20)/b17-6+
InChIKeyAWWQGBFACOSXOR-UBKPWBPPSA-N
MW283.25 g/mol
LogP3.09
Rot. Bonds2

About 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 4295180) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID4295180
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCc1cccc(C)c1/N=C/c1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C13H12F3N3O/c1-7-4-3-5-8(2)10(7)17-6-9-11(13(14,15)16)18-19-12(9)20/h3-6H,1-2H3,(H2,18,19,20)/b17-6+
InChIKeyAWWQGBFACOSXOR-UBKPWBPPSA-N
XLogP3.09
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.09
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

5-methyl-4-{[4-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 1487899
3-phenyl-4-[[4-(trifluoromethyl)anilino]methylidene]-1H-pyrazol-5-one
CID 1487900
4-[(2,4-difluoroanilino)methylidene]-3-phenyl-1H-pyrazol-5-one
CID 3385158
5-(trifluoromethyl)-4-({[3-(trifluoromethyl)benzyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one
CID 4315271
4-(anilinomethylene)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3830708
5-methyl-4-({[3-(trifluoromethyl)benzyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one
CID 1487865
4-({[3-(trifluoromethyl)benzyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one
CID 2766380
5-phenyl-4-({[3-(trifluoromethyl)benzyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one
CID 1487866
4-(anilinomethylene)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3786458
4-[(Z)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 56649654
4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 3705508
4-{[2-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 3786159

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 4295180) is 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is Cc1cccc(C)c1/N=C/c1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is AWWQGBFACOSXOR-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-7-4-3-5-8(2)10(7)17-6-9-11(13(14,15)16)18-19-12(9)20/h3-6H,1-2H3,(H2,18,19,20)/b17-6+.
What are the key properties of 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 283.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)iminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4295180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).