[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C28H19N5O3 — CID 17455590

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C28H19N5O3/c34-28(36-22-13-11-21(12-14-22)27-32-29-18-35-27)23-15-25(20-9-5-2-6-10-20)31-26-24(23)16-30-33(26)17-19-7-3-1-4-8-19/h1-16,18H,17H2
InChIKeyPSVUGWCZWUQVGB-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.42
Rot. Bonds6

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 17455590) has the molecular formula C28H19N5O3 and a molecular weight of 473.49 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID17455590
Molecular FormulaC28H19N5O3
Molecular Weight473.49 g/mol
Exact Mass473.15
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C28H19N5O3/c34-28(36-22-13-11-21(12-14-22)27-32-29-18-35-27)23-15-25(20-9-5-2-6-10-20)31-26-24(23)16-30-33(26)17-19-7-3-1-4-8-19/h1-16,18H,17H2
InChIKeyPSVUGWCZWUQVGB-UHFFFAOYSA-N
XLogP5.42
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 17455590) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is O=C(Oc1ccc(-c2nnco2)cc1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is PSVUGWCZWUQVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O3/c34-28(36-22-13-11-21(12-14-22)27-32-29-18-35-27)23-15-25(20-9-5-2-6-10-20)31-26-24(23)16-30-33(26)17-19-7-3-1-4-8-19/h1-16,18H,17H2.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 17455590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).