2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate

C20H22N2O4S — CID 91410051

IUPAC2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate
SMILESCOC=Cc1c(C(C)(C)OS(=O)(=O)c2ccc(C)cc2)nn2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-15-8-10-16(11-9-15)27(23,24)26-20(2,3)19-17(12-14-25-4)18-7-5-6-13-22(18)21-19/h5-14H,1-4H3
InChIKeyLNPVYLYTMPQPPV-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.90
Rot. Bonds6

About 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate

2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate (PubChem CID 91410051) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate
PubChem CID91410051
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate
SMILESCOC=Cc1c(C(C)(C)OS(=O)(=O)c2ccc(C)cc2)nn2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-15-8-10-16(11-9-15)27(23,24)26-20(2,3)19-17(12-14-25-4)18-7-5-6-13-22(18)21-19/h5-14H,1-4H3
InChIKeyLNPVYLYTMPQPPV-UHFFFAOYSA-N
XLogP3.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate (CID 91410051) is 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate is COC=Cc1c(C(C)(C)OS(=O)(=O)c2ccc(C)cc2)nn2ccccc12.
What is the InChIKey of 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is LNPVYLYTMPQPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15-8-10-16(11-9-15)27(23,24)26-20(2,3)19-17(12-14-25-4)18-7-5-6-13-22(18)21-19/h5-14H,1-4H3.
What are the key properties of 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate?
2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 386.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethenyl)pyrazolo[1,5-a]pyridin-2-yl]propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 91410051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).