4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C10H5Cl2F3N4O — CID 4683577

IUPAC4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H5Cl2F3N4O/c11-4-1-2-5(12)6(3-4)16-17-7-8(10(13,14)15)18-19-9(7)20/h1-3H,(H2,18,19,20)/b17-16+
InChIKeyLBQJJISVTOIWPY-WUKNDPDISA-N
MW325.08 g/mol
LogP4.44
Rot. Bonds2

About 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 4683577) has the molecular formula C10H5Cl2F3N4O and a molecular weight of 325.08 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID4683577
Molecular FormulaC10H5Cl2F3N4O
Molecular Weight325.08 g/mol
Exact Mass323.98
IUPAC Name4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H5Cl2F3N4O/c11-4-1-2-5(12)6(3-4)16-17-7-8(10(13,14)15)18-19-9(7)20/h1-3H,(H2,18,19,20)/b17-16+
InChIKeyLBQJJISVTOIWPY-WUKNDPDISA-N
XLogP4.44
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 4683577) is 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is LBQJJISVTOIWPY-WUKNDPDISA-N. The full InChI is InChI=1S/C10H5Cl2F3N4O/c11-4-1-2-5(12)6(3-4)16-17-7-8(10(13,14)15)18-19-9(7)20/h1-3H,(H2,18,19,20)/b17-16+.
What are the key properties of 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 325.08 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4683577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).