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

C18H12F6N4O — CID 4111197

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F6N4O/c1-10-15(26-25-13-6-2-4-11(8-13)17(19,20)21)16(29)28(27-10)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,1H3/b26-25+
InChIKeyUAFGSEMLIJKZRL-OCEACIFDSA-N
MW414.31 g/mol
LogP5.93
Rot. Bonds3

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

5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 4111197) has the molecular formula C18H12F6N4O and a molecular weight of 414.31 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID4111197
Molecular FormulaC18H12F6N4O
Molecular Weight414.31 g/mol
Exact Mass414.09
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F6N4O/c1-10-15(26-25-13-6-2-4-11(8-13)17(19,20)21)16(29)28(27-10)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,1H3/b26-25+
InChIKeyUAFGSEMLIJKZRL-OCEACIFDSA-N
XLogP5.93
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 4111197) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is UAFGSEMLIJKZRL-OCEACIFDSA-N. The full InChI is InChI=1S/C18H12F6N4O/c1-10-15(26-25-13-6-2-4-11(8-13)17(19,20)21)16(29)28(27-10)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,1H3/b26-25+.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 414.31 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4111197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).