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

C10H6ClF3N4O — CID 5213084

IUPAC4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF3N4O/c11-5-1-3-6(4-2-5)15-16-7-8(10(12,13)14)17-18-9(7)19/h1-4H,(H2,17,18,19)/b16-15+
InChIKeyWFBJSKIUINVNKQ-FOCLMDBBSA-N
MW290.63 g/mol
LogP3.79
Rot. Bonds2

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

4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 5213084) has the molecular formula C10H6ClF3N4O and a molecular weight of 290.63 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID5213084
Molecular FormulaC10H6ClF3N4O
Molecular Weight290.63 g/mol
Exact Mass290.02
IUPAC Name4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF3N4O/c11-5-1-3-6(4-2-5)15-16-7-8(10(12,13)14)17-18-9(7)19/h1-4H,(H2,17,18,19)/b16-15+
InChIKeyWFBJSKIUINVNKQ-FOCLMDBBSA-N
XLogP3.79
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.79
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-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 5213084) is 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is WFBJSKIUINVNKQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H6ClF3N4O/c11-5-1-3-6(4-2-5)15-16-7-8(10(12,13)14)17-18-9(7)19/h1-4H,(H2,17,18,19)/b16-15+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 290.63 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 5213084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).