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

C25H22F3N5O4S — CID 135922999

IUPACN-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)c3O)c2=O)cc1C
InChIInChI=1S/C25H22F3N5O4S/c1-14-10-11-19(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)32-38(36,37)25(26,27)28/h4-13,31-32,34H,1-3H3/b30-29+
InChIKeyZVSQNZWDEBZYBU-QVIHXGFCSA-N
MW545.54 g/mol
LogP6.14
Rot. Bonds6

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

N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135922999) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135922999
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC NameN-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)c3O)c2=O)cc1C
InChIInChI=1S/C25H22F3N5O4S/c1-14-10-11-19(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)32-38(36,37)25(26,27)28/h4-13,31-32,34H,1-3H3/b30-29+
InChIKeyZVSQNZWDEBZYBU-QVIHXGFCSA-N
XLogP6.14
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 135922999) is N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(NS(=O)(=O)C(F)(F)F)c4)c3O)c2=O)cc1C.
What is the InChIKey of N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZVSQNZWDEBZYBU-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-14-10-11-19(12-15(14)2)33-24(35)22(16(3)31-33)30-29-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)32-38(36,37)25(26,27)28/h4-13,31-32,34H,1-3H3/b30-29+.
What are the key properties of N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 545.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135922999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).