2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine

C34H44N7+ — CID 123179708

About 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine

2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine (PubChem CID 123179708) has the molecular formula C34H44N7+ and a molecular weight of 550.78 g/mol. Its IUPAC name is 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine
• PubChem CID: 123179708
• Molecular Formula: C34H44N7+
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.37
• IUPAC Name: 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine
• SMILES: CCCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5)c4)cn3)c2)c[n+]1CC(C)(C(C)C)C1C2CC21
• InChI: InChI=1S/C34H44N7/c1-5-13-39-19-28(20-40(39)22-34(4,23(2)3)32-30-15-31(30)32)24-7-6-8-25(14-24)33-36-16-26(17-37-33)27-18-38-41(21-27)29-9-11-35-12-10-29/h6-8,14,16-21,23,29-32,35H,5,9-13,15,22H2,1-4H3/q+1
• InChIKey: BJOZRTRNEGKGFW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine?

The IUPAC name of 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine (CID 123179708) is 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine.

What is the SMILES notation for 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine?

The canonical SMILES for 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine is CCCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5)c4)cn3)c2)c[n+]1CC(C)(C(C)C)C1C2CC21.

What is the InChIKey of 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine?

The InChIKey is BJOZRTRNEGKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N7/c1-5-13-39-19-28(20-40(39)22-34(4,23(2)3)32-30-15-31(30)32)24-7-6-8-25(14-24)33-36-16-26(17-37-33)27-18-38-41(21-27)29-9-11-35-12-10-29/h6-8,14,16-21,23,29-32,35H,5,9-13,15,22H2,1-4H3/q+1.

What are the key properties of 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine?

2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine has a molecular weight of 550.78 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[2-(2-bicyclo[1.1.0]butanyl)-2,3-dimethylbutyl]-2-propylpyrazol-1-ium-4-yl]phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 123179708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).