5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C18H15F3N4O — CID 139061888

IUPAC5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C18H15F3N4O/c1-11-3-7-14(8-4-11)22-23-16-12(2)24-25(17(16)26)15-9-5-13(6-10-15)18(19,20)21/h3-10,24H,1-2H3/b23-22+
InChIKeyKTCWYGAOCUIWNJ-GHVJWSGMSA-N
MW360.34 g/mol
LogP5.22
Rot. Bonds3

About 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 139061888) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID139061888
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C)[nH]n(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C18H15F3N4O/c1-11-3-7-14(8-4-11)22-23-16-12(2)24-25(17(16)26)15-9-5-13(6-10-15)18(19,20)21/h3-10,24H,1-2H3/b23-22+
InChIKeyKTCWYGAOCUIWNJ-GHVJWSGMSA-N
XLogP5.22
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Diphenyl-1H-pyrazol-5-OL
CID 245736
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(phenylazo)-
CID 624132
(4Z)-5-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 626055
1-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 22430370
(4Z)-4-[2-(2,4-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 703794
(4E)-5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one
CID 786618
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)urea
CID 909951
4-nitroso-2,5-diphenyl-1H-pyrazol-3-one
CID 3450311
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 2741097
3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]urea
CID 310449
4-[(3-Bromo-4-methyl-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 3107534
4-(4-Amino-2-methyl-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
CID 3118906

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 139061888) is 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH]n(-c3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is KTCWYGAOCUIWNJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-11-3-7-14(8-4-11)22-23-16-12(2)24-25(17(16)26)15-9-5-13(6-10-15)18(19,20)21/h3-10,24H,1-2H3/b23-22+.
What are the key properties of 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 360.34 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylphenyl)diazenyl]-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 139061888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).