6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

C27H22ClN9S — CID 162323656

About 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 162323656) has the molecular formula C27H22ClN9S and a molecular weight of 540.06 g/mol. Its IUPAC name is 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 162323656
• Molecular Formula: C27H22ClN9S
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.14
• IUPAC Name: 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: Cl.N#Cc1c(-c2ccc3n[nH]nc3c2)nc2n[nH]c(-c3cccs3)c2c1-c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C27H21N9S.ClH/c28-15-19-23(16-3-6-18(7-4-16)36-11-9-29-10-12-36)24-26(22-2-1-13-37-22)33-34-27(24)30-25(19)17-5-8-20-21(14-17)32-35-31-20;/h1-8,13-14,29H,9-12H2,(H,30,33,34)(H,31,32,35);1H
• InChIKey: FSCOTZNVVNZZNW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 122.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 162323656) is 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cl.N#Cc1c(-c2ccc3n[nH]nc3c2)nc2n[nH]c(-c3cccs3)c2c1-c1ccc(N2CCNCC2)cc1.

What is the InChIKey of 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is FSCOTZNVVNZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N9S.ClH/c28-15-19-23(16-3-6-18(7-4-16)36-11-9-29-10-12-36)24-26(22-2-1-13-37-22)33-34-27(24)30-25(19)17-5-8-20-21(14-17)32-35-31-20;/h1-8,13-14,29H,9-12H2,(H,30,33,34)(H,31,32,35);1H.

What are the key properties of 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?

6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2H-benzotriazol-5-yl)-4-(4-piperazin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 162323656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).