3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine

C21H18N4O — CID 89405242

IUPAC3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine
SMILESC1=CC=CC=1c1nn(C2CCCCO2)c2cnc(-c3cccnc3)cc12
InChIInChI=1S/C21H18N4O/c1-2-7-15(6-1)21-17-12-18(16-8-5-10-22-13-16)23-14-19(17)25(24-21)20-9-3-4-11-26-20/h1-2,5-6,8,10,12-14,20H,3-4,9,11H2
InChIKeyBMGAGRMQEVTITB-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.30
Rot. Bonds3

About 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine

3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine (PubChem CID 89405242) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine
PubChem CID89405242
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine
SMILESC1=CC=CC=1c1nn(C2CCCCO2)c2cnc(-c3cccnc3)cc12
InChIInChI=1S/C21H18N4O/c1-2-7-15(6-1)21-17-12-18(16-8-5-10-22-13-16)23-14-19(17)25(24-21)20-9-3-4-11-26-20/h1-2,5-6,8,10,12-14,20H,3-4,9,11H2
InChIKeyBMGAGRMQEVTITB-UHFFFAOYSA-N
XLogP4.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine?
The IUPAC name of 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine (CID 89405242) is 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine is C1=CC=CC=1c1nn(C2CCCCO2)c2cnc(-c3cccnc3)cc12.
What is the InChIKey of 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine?
The InChIKey is BMGAGRMQEVTITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-2-7-15(6-1)21-17-12-18(16-8-5-10-22-13-16)23-14-19(17)25(24-21)20-9-3-4-11-26-20/h1-2,5-6,8,10,12-14,20H,3-4,9,11H2.
What are the key properties of 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine?
3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine has a molecular weight of 342.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,2,4-trien-1-yl-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-c]pyridine is sourced from PubChem (CID 89405242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).