2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C29H22N6O2S — CID 58412359

About 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 58412359) has the molecular formula C29H22N6O2S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 58412359
• Molecular Formula: C29H22N6O2S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.15
• IUPAC Name: 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cnn(S(=O)(=O)c6ccccc6)c5)cc4c23)cc1
• InChI: InChI=1S/C29H22N6O2S/c1-29(2,18-30)22-11-8-19(9-12-22)28-27-24-14-20(10-13-25(24)31-16-26(27)33-34-28)21-15-32-35(17-21)38(36,37)23-6-4-3-5-7-23/h3-17H,1-2H3,(H,33,34)
• InChIKey: RTEOCYFQPSMKES-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 58412359) is 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5cnn(S(=O)(=O)c6ccccc6)c5)cc4c23)cc1.

What is the InChIKey of 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is RTEOCYFQPSMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2S/c1-29(2,18-30)22-11-8-19(9-12-22)28-27-24-14-20(10-13-25(24)31-16-26(27)33-34-28)21-15-32-35(17-21)38(36,37)23-6-4-3-5-7-23/h3-17H,1-2H3,(H,33,34).

What are the key properties of 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 518.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[1-(benzenesulfonyl)pyrazol-4-yl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58412359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).