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

C17H13F3N4O — CID 3345502

IUPAC4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H13F3N4O/c1-11-7-9-12(10-8-11)21-22-14-15(17(18,19)20)23-24(16(14)25)13-5-3-2-4-6-13/h2-10,23H,1H3/b22-21+
InChIKeyGCJHRGGYPGNOLV-QURGRASLSA-N
MW346.31 g/mol
LogP4.91
Rot. Bonds3

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

4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3345502) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3345502
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(/N=N/c2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H13F3N4O/c1-11-7-9-12(10-8-11)21-22-14-15(17(18,19)20)23-24(16(14)25)13-5-3-2-4-6-13/h2-10,23H,1H3/b22-21+
InChIKeyGCJHRGGYPGNOLV-QURGRASLSA-N
XLogP4.91
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.91
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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Related Compounds

4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
3-amino-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-5-one
CID 135490301
5-amino-4-[(4-fluorophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1494865
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-fluoro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 67809247
5-[(4-bromophenyl)-sulfanylmethyl]-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 135853892
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
6-hydroxy-5-[(4-methylphenyl)diazenyl]-1,3-diphenylpyrimidine-2,4-dione
CID 135726525
4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3359212
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3345502) is 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GCJHRGGYPGNOLV-QURGRASLSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-11-7-9-12(10-8-11)21-22-14-15(17(18,19)20)23-24(16(14)25)13-5-3-2-4-6-13/h2-10,23H,1H3/b22-21+.
What are the key properties of 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 346.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3345502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).