amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate

C23H21N3O6S — CID 134410381

IUPACamino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
SMILESCc1ccc(-c2cc(COc3cccc(O)c3O)nn2-c2ccc(S(=O)(=O)ON)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-15-5-7-16(8-6-15)20-13-17(14-31-22-4-2-3-21(27)23(22)28)25-26(20)18-9-11-19(12-10-18)33(29,30)32-24/h2-13,27-28H,14,24H2,1H3
InChIKeyAJIZYGBZYXUJRX-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.42
Rot. Bonds7

About amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate

amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate (PubChem CID 134410381) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Nameamino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
PubChem CID134410381
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Nameamino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
SMILESCc1ccc(-c2cc(COc3cccc(O)c3O)nn2-c2ccc(S(=O)(=O)ON)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-15-5-7-16(8-6-15)20-13-17(14-31-22-4-2-3-21(27)23(22)28)25-26(20)18-9-11-19(12-10-18)33(29,30)32-24/h2-13,27-28H,14,24H2,1H3
InChIKeyAJIZYGBZYXUJRX-UHFFFAOYSA-N
XLogP3.42
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The IUPAC name of amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate (CID 134410381) is amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate is Cc1ccc(-c2cc(COc3cccc(O)c3O)nn2-c2ccc(S(=O)(=O)ON)cc2)cc1.
What is the InChIKey of amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The InChIKey is AJIZYGBZYXUJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-15-5-7-16(8-6-15)20-13-17(14-31-22-4-2-3-21(27)23(22)28)25-26(20)18-9-11-19(12-10-18)33(29,30)32-24/h2-13,27-28H,14,24H2,1H3.
What are the key properties of amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate has a molecular weight of 467.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[3-[(2,3-dihydroxyphenoxy)methyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 134410381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).