4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C22H27N5O5S — CID 135850889

IUPAC4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1O
InChIInChI=1S/C22H27N5O5S/c1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17/h4-6,8-11,14-15,23,26,28H,7,12-13H2,1-3H3/b25-24+
InChIKeyUTZKOWPIHUQSCH-OCOZRVBESA-N
MW473.56 g/mol
LogP3.69
Rot. Bonds10

About 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide

4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 135850889) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID135850889
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1O
InChIInChI=1S/C22H27N5O5S/c1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17/h4-6,8-11,14-15,23,26,28H,7,12-13H2,1-3H3/b25-24+
InChIKeyUTZKOWPIHUQSCH-OCOZRVBESA-N
XLogP3.69
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
CID 154734710
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
azane;chromium;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenyl]oxidanium
CID 170847451
3-[[2-[3-[(4,6-dichloro-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 135548786
sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+)
CID 170840357
sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135719014
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
3,5-dimethyl-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684333

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 135850889) is 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is UTZKOWPIHUQSCH-OCOZRVBESA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17/h4-6,8-11,14-15,23,26,28H,7,12-13H2,1-3H3/b25-24+.
What are the key properties of 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 135850889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).