6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine

C21H18N6 — CID 162664026

IUPAC6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1cccc(-c2ccc3nnc(-c4cnc5[nH]ncc5c4)n3c2)c1
InChIInChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(8-14)16-6-7-19-24-26-21(27(19)12-16)18-9-17-11-23-25-20(17)22-10-18/h3-13H,1-2H3,(H,22,23,25)
InChIKeyCCFZWBLELFOZOI-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.46
Rot. Bonds3

About 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine

6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 162664026) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID162664026
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1cccc(-c2ccc3nnc(-c4cnc5[nH]ncc5c4)n3c2)c1
InChIInChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(8-14)16-6-7-19-24-26-21(27(19)12-16)18-9-17-11-23-25-20(17)22-10-18/h3-13H,1-2H3,(H,22,23,25)
InChIKeyCCFZWBLELFOZOI-UHFFFAOYSA-N
XLogP4.46
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 162664026) is 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1cccc(-c2ccc3nnc(-c4cnc5[nH]ncc5c4)n3c2)c1.
What is the InChIKey of 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is CCFZWBLELFOZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13(2)14-4-3-5-15(8-14)16-6-7-19-24-26-21(27(19)12-16)18-9-17-11-23-25-20(17)22-10-18/h3-13H,1-2H3,(H,22,23,25).
What are the key properties of 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine?
6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 354.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[3,4-b]pyridin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 162664026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).