ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate

C48H43N7O2 — CID 139665714

About ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate

ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate (PubChem CID 139665714) has the molecular formula C48H43N7O2 and a molecular weight of 749.92 g/mol. Its IUPAC name is ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate
• PubChem CID: 139665714
• Molecular Formula: C48H43N7O2
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.35
• IUPAC Name: ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(CCCc2ccccc2)nc1NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C48H43N7O2/c1-2-57-47(56)44-35-54(33-17-20-36-18-7-3-8-19-36)51-45(44)49-34-37-29-31-38(32-30-37)42-27-15-16-28-43(42)46-50-52-53-55(46)48(39-21-9-4-10-22-39,40-23-11-5-12-24-40)41-25-13-6-14-26-41/h3-16,18-19,21-32,35H,2,17,20,33-34H2,1H3,(H,49,51)
• InChIKey: LMPNQHFPKXGENG-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate (CID 139665714) is ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate is CCOC(=O)c1cn(CCCc2ccccc2)nc1NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate?

The InChIKey is LMPNQHFPKXGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N7O2/c1-2-57-47(56)44-35-54(33-17-20-36-18-7-3-8-19-36)51-45(44)49-34-37-29-31-38(32-30-37)42-27-15-16-28-43(42)46-50-52-53-55(46)48(39-21-9-4-10-22-39,40-23-11-5-12-24-40)41-25-13-6-14-26-41/h3-16,18-19,21-32,35H,2,17,20,33-34H2,1H3,(H,49,51).

What are the key properties of ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate?

ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate has a molecular weight of 749.92 g/mol, XLogP of 9.47, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 139665714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).