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

C12H11F3N4O — CID 2806188

IUPAC2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O/c1-7-10(11(20)19(2)18-7)17-16-9-5-3-8(4-6-9)12(13,14)15/h3-6,18H,1-2H3/b17-16+
InChIKeyPTBVMVZXRLUVJH-WUKNDPDISA-N
MW284.24 g/mol
LogP3.46
Rot. Bonds2

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

2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 2806188) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID2806188
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O/c1-7-10(11(20)19(2)18-7)17-16-9-5-3-8(4-6-9)12(13,14)15/h3-6,18H,1-2H3/b17-16+
InChIKeyPTBVMVZXRLUVJH-WUKNDPDISA-N
XLogP3.46
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.46
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 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 2806188) is 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is PTBVMVZXRLUVJH-WUKNDPDISA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-7-10(11(20)19(2)18-7)17-16-9-5-3-8(4-6-9)12(13,14)15/h3-6,18H,1-2H3/b17-16+.
What are the key properties of 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 284.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 2806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).