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

C23H16ClF3N4OS — CID 135406069

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H16ClF3N4OS/c24-16-9-11-19(12-10-16)33-14-20-21(22(32)31(30-20)18-7-2-1-3-8-18)29-28-17-6-4-5-15(13-17)23(25,26)27/h1-13,30H,14H2/b29-28+
InChIKeyCMCLZKWVRHOBMW-ZQHSETAFSA-N
MW488.92 g/mol
LogP7.55
Rot. Bonds6

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

5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 135406069) has the molecular formula C23H16ClF3N4OS and a molecular weight of 488.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID135406069
Molecular FormulaC23H16ClF3N4OS
Molecular Weight488.92 g/mol
Exact Mass488.07
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C23H16ClF3N4OS/c24-16-9-11-19(12-10-16)33-14-20-21(22(32)31(30-20)18-7-2-1-3-8-18)29-28-17-6-4-5-15(13-17)23(25,26)27/h1-13,30H,14H2/b29-28+
InChIKeyCMCLZKWVRHOBMW-ZQHSETAFSA-N
XLogP7.55
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 135406069) is 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is O=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccc(Cl)cc2)[nH]n1-c1ccccc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is CMCLZKWVRHOBMW-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H16ClF3N4OS/c24-16-9-11-19(12-10-16)33-14-20-21(22(32)31(30-20)18-7-2-1-3-8-18)29-28-17-6-4-5-15(13-17)23(25,26)27/h1-13,30H,14H2/b29-28+.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 488.92 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135406069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).