[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate

C18H19IN2O3S — CID 155349523

IUPAC[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2ccc3c(I)cnn3c2)cc1
InChIInChI=1S/C18H19IN2O3S/c1-13-4-7-15(8-5-13)25(22,23)24-12-18(2,3)14-6-9-17-16(19)10-20-21(17)11-14/h4-11H,12H2,1-3H3
InChIKeyDXWZCSFZYHOBBF-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.93
Rot. Bonds5

About [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate

[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 155349523) has the molecular formula C18H19IN2O3S and a molecular weight of 470.33 g/mol. Its IUPAC name is [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID155349523
Molecular FormulaC18H19IN2O3S
Molecular Weight470.33 g/mol
Exact Mass470.02
IUPAC Name[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2ccc3c(I)cnn3c2)cc1
InChIInChI=1S/C18H19IN2O3S/c1-13-4-7-15(8-5-13)25(22,23)24-12-18(2,3)14-6-9-17-16(19)10-20-21(17)11-14/h4-11H,12H2,1-3H3
InChIKeyDXWZCSFZYHOBBF-UHFFFAOYSA-N
XLogP3.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 14349846
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
(4-iodophenoxy)methyl 4-methylbenzenesulfonate
CID 155059347
[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate
CID 102436962
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate
CID 137499382
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
CID 123878920

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate (CID 155349523) is [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)c2ccc3c(I)cnn3c2)cc1.
What is the InChIKey of [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is DXWZCSFZYHOBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O3S/c1-13-4-7-15(8-5-13)25(22,23)24-12-18(2,3)14-6-9-17-16(19)10-20-21(17)11-14/h4-11H,12H2,1-3H3.
What are the key properties of [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 470.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155349523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).