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

C13H9F6N3O — CID 4315271

IUPAC5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)8-3-1-2-7(4-8)5-20-6-9-10(13(17,18)19)21-22-11(9)23/h1-4,6H,5H2,(H2,21,22,23)/b20-6+
InChIKeyCRHLEJDSXIJYAE-CGOBSMCZSA-N
MW337.22 g/mol
LogP3.36
Rot. Bonds3

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

5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 4315271) has the molecular formula C13H9F6N3O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID4315271
Molecular FormulaC13H9F6N3O
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC Name5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)8-3-1-2-7(4-8)5-20-6-9-10(13(17,18)19)21-22-11(9)23/h1-4,6H,5H2,(H2,21,22,23)/b20-6+
InChIKeyCRHLEJDSXIJYAE-CGOBSMCZSA-N
XLogP3.36
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.36
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
4-{[(2-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3752156
4-{[(3-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 4205194
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-{[(4-chlorobenzyl)amino]methylene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3825304
4-[(2,6-dimethylanilino)methylene]-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 4295180
4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
CID 3705508

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (CID 4315271) is 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CRHLEJDSXIJYAE-CGOBSMCZSA-N. The full InChI is InChI=1S/C13H9F6N3O/c14-12(15,16)8-3-1-2-7(4-8)5-20-6-9-10(13(17,18)19)21-22-11(9)23/h1-4,6H,5H2,(H2,21,22,23)/b20-6+.
What are the key properties of 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 337.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4315271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).