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

C23H17F3N4O2 — CID 3428010

IUPAC5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N4O2/c1-32-19-12-10-15(11-13-19)20-21(22(31)30(29-20)18-8-3-2-4-9-18)28-27-17-7-5-6-16(14-17)23(24,25)26/h2-14,29H,1H3/b28-27+
InChIKeyYSRUXTMPATUEDK-BYYHNAKLSA-N
MW438.41 g/mol
LogP6.28
Rot. Bonds5

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

5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 3428010) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID3428010
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Name5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N4O2/c1-32-19-12-10-15(11-13-19)20-21(22(31)30(29-20)18-8-3-2-4-9-18)28-27-17-7-5-6-16(14-17)23(24,25)26/h2-14,29H,1H3/b28-27+
InChIKeyYSRUXTMPATUEDK-BYYHNAKLSA-N
XLogP6.28
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 56.28
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-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 3428010) is 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is YSRUXTMPATUEDK-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-32-19-12-10-15(11-13-19)20-21(22(31)30(29-20)18-8-3-2-4-9-18)28-27-17-7-5-6-16(14-17)23(24,25)26/h2-14,29H,1H3/b28-27+.
What are the key properties of 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 438.41 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3428010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).