N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide

C18H22N4O3S — CID 136532770

IUPACN-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3O)cc12
InChIInChI=1S/C18H22N4O3S/c1-11-13-9-12(10-19-17(13)22(5)20-11)26(24,25)21-15-8-6-7-14(16(15)23)18(2,3)4/h6-10,21,23H,1-5H3
InChIKeyXGKLBJCKEQHAOY-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.08
Rot. Bonds3

About N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide

N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide (PubChem CID 136532770) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound NameN-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
PubChem CID136532770
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3O)cc12
InChIInChI=1S/C18H22N4O3S/c1-11-13-9-12(10-19-17(13)22(5)20-11)26(24,25)21-15-8-6-7-14(16(15)23)18(2,3)4/h6-10,21,23H,1-5H3
InChIKeyXGKLBJCKEQHAOY-UHFFFAOYSA-N
XLogP3.08
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzenesulfonamide
CID 24662850
N-(1-amino-2-methylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide;hydrochloride
CID 86780661
1,3-dimethyl-N-[5-methyl-2-(6-methylpyridazin-3-yl)pyrazol-3-yl]pyrazolo[5,4-b]pyridine-5-sulfonamide
CID 71857788
6-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonylamino]-1H-indazole-3-carboxylic acid
CID 154796445
N-(2-aminoethyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
CID 119960338
N-(2-amino-2-phenylethyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide;hydrochloride
CID 119976302
N-(2-aminoethyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide;hydrochloride
CID 119960337
1,3-dimethyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-5-sulfonamide
CID 167921366
1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide
CID 86878531
N-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
CID 167930716
N-[(1S,2R)-2-(aminomethyl)cyclopentyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
CID 99606758
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-fluorobenzenesulfonamide
CID 24650300

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The IUPAC name of N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide (CID 136532770) is N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The canonical SMILES for N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide is Cc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3O)cc12.
What is the InChIKey of N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
The InChIKey is XGKLBJCKEQHAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-13-9-12(10-19-17(13)22(5)20-11)26(24,25)21-15-8-6-7-14(16(15)23)18(2,3)4/h6-10,21,23H,1-5H3.
What are the key properties of N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide?
N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide has a molecular weight of 374.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-2-hydroxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 136532770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).