(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate

C13H7BrF2N2O3S — CID 134462754

IUPAC(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1cc(Br)cn2nccc12)c1ccc(F)cc1F
InChIInChI=1S/C13H7BrF2N2O3S/c14-8-5-12(11-3-4-17-18(11)7-8)21-22(19,20)13-2-1-9(15)6-10(13)16/h1-7H
InChIKeyVRPLHNHQHXEYFD-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.14
Rot. Bonds3

About (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate

(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate (PubChem CID 134462754) has the molecular formula C13H7BrF2N2O3S and a molecular weight of 389.18 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate
PubChem CID134462754
Molecular FormulaC13H7BrF2N2O3S
Molecular Weight389.18 g/mol
Exact Mass387.93
IUPAC Name(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1cc(Br)cn2nccc12)c1ccc(F)cc1F
InChIInChI=1S/C13H7BrF2N2O3S/c14-8-5-12(11-3-4-17-18(11)7-8)21-22(19,20)13-2-1-9(15)6-10(13)16/h1-7H
InChIKeyVRPLHNHQHXEYFD-UHFFFAOYSA-N
XLogP3.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate (CID 134462754) is (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate is O=S(=O)(Oc1cc(Br)cn2nccc12)c1ccc(F)cc1F.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate?
The InChIKey is VRPLHNHQHXEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O3S/c14-8-5-12(11-3-4-17-18(11)7-8)21-22(19,20)13-2-1-9(15)6-10(13)16/h1-7H.
What are the key properties of (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate?
(6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate has a molecular weight of 389.18 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyridin-4-yl) 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 134462754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).