[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate

C21H23N3O3S — CID 170778236

IUPAC[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3nc(C4CC4)c4cccnc43)C2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-8-18(9-5-14)28(25,26)27-13-15-11-17(12-15)24-21-19(3-2-10-22-21)20(23-24)16-6-7-16/h2-5,8-10,15-17H,6-7,11-13H2,1H3
InChIKeyFELQZKHKVQDIFS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.97
Rot. Bonds6

About [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate

[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 170778236) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate
PubChem CID170778236
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(n3nc(C4CC4)c4cccnc43)C2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-8-18(9-5-14)28(25,26)27-13-15-11-17(12-15)24-21-19(3-2-10-22-21)20(23-24)16-6-7-16/h2-5,8-10,15-17H,6-7,11-13H2,1H3
InChIKeyFELQZKHKVQDIFS-UHFFFAOYSA-N
XLogP3.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[3-[4-(5-bromoquinoxalin-2-yl)-3-cyclopropylpyrazol-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 176820092
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
CID 145263750
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate (CID 170778236) is [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(n3nc(C4CC4)c4cccnc43)C2)cc1.
What is the InChIKey of [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate?
The InChIKey is FELQZKHKVQDIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-8-18(9-5-14)28(25,26)27-13-15-11-17(12-15)24-21-19(3-2-10-22-21)20(23-24)16-6-7-16/h2-5,8-10,15-17H,6-7,11-13H2,1H3.
What are the key properties of [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate?
[3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 397.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170778236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).