6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one

C43H37N7O — CID 24828971

About 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one

6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one (PubChem CID 24828971) has the molecular formula C43H37N7O and a molecular weight of 667.82 g/mol. Its IUPAC name is 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 24828971
• Molecular Formula: C43H37N7O
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.31
• IUPAC Name: 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
• SMILES: CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C43H37N7O/c1-3-29-48-42(51)39-28-23-31(2)44-41(39)49(48)30-32-24-26-33(27-25-32)37-21-13-14-22-38(37)40-45-47-50(46-40)43(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-28H,3,29-30H2,1-2H3
• InChIKey: DEHSLDFJUMAKLP-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one (CID 24828971) is 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one is CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is DEHSLDFJUMAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N7O/c1-3-29-48-42(51)39-28-23-31(2)44-41(39)49(48)30-32-24-26-33(27-25-32)37-21-13-14-22-38(37)40-45-47-50(46-40)43(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-28H,3,29-30H2,1-2H3.

What are the key properties of 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?

6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 667.82 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 24828971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).