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

C22H14ClF3N4O — CID 3359212

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H14ClF3N4O/c23-18-12-11-15(13-17(18)22(24,25)26)27-28-20-19(14-7-3-1-4-8-14)29-30(21(20)31)16-9-5-2-6-10-16/h1-13,29H/b28-27+
InChIKeyMWZKVUKHVXXEOY-BYYHNAKLSA-N
MW442.83 g/mol
LogP6.92
Rot. Bonds4

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

4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 3359212) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID3359212
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H14ClF3N4O/c23-18-12-11-15(13-17(18)22(24,25)26)27-28-20-19(14-7-3-1-4-8-14)29-30(21(20)31)16-9-5-2-6-10-16/h1-13,29H/b28-27+
InChIKeyMWZKVUKHVXXEOY-BYYHNAKLSA-N
XLogP6.92
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.92
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 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 3359212) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one is O=c1c(/N=N/c2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is MWZKVUKHVXXEOY-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c23-18-12-11-15(13-17(18)22(24,25)26)27-28-20-19(14-7-3-1-4-8-14)29-30(21(20)31)16-9-5-2-6-10-16/h1-13,29H/b28-27+.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 442.83 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3359212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).