(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H11F9N2O3S — CID 58110138

IUPAC(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc2n(n1)C(c1ccccc1)=CCC2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F9N2O3S/c18-14(19,16(22,23)24)15(20,21)17(25,26)32(29,30)31-13-9-11-7-4-8-12(28(11)27-13)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2
InChIKeyPIVLZUGJGKMYTH-UHFFFAOYSA-N
MW494.34 g/mol
LogP4.85
Rot. Bonds6

About (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 58110138) has the molecular formula C17H11F9N2O3S and a molecular weight of 494.34 g/mol. Its IUPAC name is (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID58110138
Molecular FormulaC17H11F9N2O3S
Molecular Weight494.34 g/mol
Exact Mass494.03
IUPAC Name(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc2n(n1)C(c1ccccc1)=CCC2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F9N2O3S/c18-14(19,16(22,23)24)15(20,21)17(25,26)32(29,30)31-13-9-11-7-4-8-12(28(11)27-13)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2
InChIKeyPIVLZUGJGKMYTH-UHFFFAOYSA-N
XLogP4.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 58110138) is (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cc2n(n1)C(c1ccccc1)=CCC2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PIVLZUGJGKMYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F9N2O3S/c18-14(19,16(22,23)24)15(20,21)17(25,26)32(29,30)31-13-9-11-7-4-8-12(28(11)27-13)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2.
What are the key properties of (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 494.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyl-4,5-dihydropyrazolo[1,5-a]pyridin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 58110138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).