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

C22H16F3N5OS — CID 3845628

IUPAC2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccccn2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)15-7-6-8-16(13-15)27-28-20-18(14-32-19-11-4-5-12-26-19)29-30(21(20)31)17-9-2-1-3-10-17/h1-13,29H,14H2/b28-27+
InChIKeyUGXWZLDVAXESCQ-BYYHNAKLSA-N
MW455.47 g/mol
LogP6.29
Rot. Bonds6

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

2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 3845628) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID3845628
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESO=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccccn2)[nH]n1-c1ccccc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)15-7-6-8-16(13-15)27-28-20-18(14-32-19-11-4-5-12-26-19)29-30(21(20)31)17-9-2-1-3-10-17/h1-13,29H,14H2/b28-27+
InChIKeyUGXWZLDVAXESCQ-BYYHNAKLSA-N
XLogP6.29
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(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-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 3845628) is 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is O=c1c(/N=N/c2cccc(C(F)(F)F)c2)c(CSc2ccccn2)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is UGXWZLDVAXESCQ-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c23-22(24,25)15-7-6-8-16(13-15)27-28-20-18(14-32-19-11-4-5-12-26-19)29-30(21(20)31)17-9-2-1-3-10-17/h1-13,29H,14H2/b28-27+.
What are the key properties of 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 455.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(pyridin-2-ylsulfanylmethyl)-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3845628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).