3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide

C25H22F3N5O4S — CID 135547975

IUPAC3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1/N=N/c1cccc(-c2cccc(S(=O)(=O)NC(F)(F)F)c2)c1O
InChIInChI=1S/C25H22F3N5O4S/c1-14-10-11-18(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-19(13-17)38(36,37)32-25(26,27)28/h4-13,22,32,34H,1-3H3/b30-29+
InChIKeyUHNAPSXTFJRDFH-QVIHXGFCSA-N
MW545.54 g/mol
LogP5.35
Rot. Bonds6

About 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide

3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide (PubChem CID 135547975) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide
PubChem CID135547975
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Name3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1/N=N/c1cccc(-c2cccc(S(=O)(=O)NC(F)(F)F)c2)c1O
InChIInChI=1S/C25H22F3N5O4S/c1-14-10-11-18(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-19(13-17)38(36,37)32-25(26,27)28/h4-13,22,32,34H,1-3H3/b30-29+
InChIKeyUHNAPSXTFJRDFH-QVIHXGFCSA-N
XLogP5.35
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide (CID 135547975) is 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1/N=N/c1cccc(-c2cccc(S(=O)(=O)NC(F)(F)F)c2)c1O.
What is the InChIKey of 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UHNAPSXTFJRDFH-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-14-10-11-18(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-19(13-17)38(36,37)32-25(26,27)28/h4-13,22,32,34H,1-3H3/b30-29+.
What are the key properties of 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide?
3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide has a molecular weight of 545.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]-N-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 135547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).