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

C16H11F3N4O — CID 135790031

IUPAC2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(C(F)(F)F)cc2)c[nH]n1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)21-22-14-10-20-23(15(14)24)13-4-2-1-3-5-13/h1-10,20H/b22-21+
InChIKeyBTGPHFGGLGXANY-QURGRASLSA-N
MW332.29 g/mol
LogP4.60
Rot. Bonds3

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

2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 135790031) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID135790031
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(C(F)(F)F)cc2)c[nH]n1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)21-22-14-10-20-23(15(14)24)13-4-2-1-3-5-13/h1-10,20H/b22-21+
InChIKeyBTGPHFGGLGXANY-QURGRASLSA-N
XLogP4.60
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.60
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'}

Analyze 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 135790031) is 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(C(F)(F)F)cc2)c[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is BTGPHFGGLGXANY-QURGRASLSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)21-22-14-10-20-23(15(14)24)13-4-2-1-3-5-13/h1-10,20H/b22-21+.
What are the key properties of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 332.29 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135790031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).