2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide

C44H55N5O3Si — CID 174090381

About 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide

2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide (PubChem CID 174090381) has the molecular formula C44H55N5O3Si and a molecular weight of 730.04 g/mol. Its IUPAC name is 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide
• PubChem CID: 174090381
• Molecular Formula: C44H55N5O3Si
• Molecular Weight: 730.04 g/mol
• Exact Mass: 729.41
• IUPAC Name: 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide
• SMILES: COc1ccccc1Cc1cn(Cc2ccccc2)c(C(C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C(C2CC2)C2CC2)n1
• InChI: InChI=1S/C44H55N5O3Si/c1-30-40(31(2)49(47-30)29-52-24-25-53(4,5)6)33-20-22-37(23-21-33)46-44(50)42(41(34-16-17-34)35-18-19-35)43-45-38(26-36-14-10-11-15-39(36)51-3)28-48(43)27-32-12-8-7-9-13-32/h7-15,20-23,28,34-35,41-42H,16-19,24-27,29H2,1-6H3,(H,46,50)
• InChIKey: GBSQLQBVKZXLCZ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.04
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide?

The IUPAC name of 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide (CID 174090381) is 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide.

What is the SMILES notation for 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide?

The canonical SMILES for 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide is COc1ccccc1Cc1cn(Cc2ccccc2)c(C(C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C(C2CC2)C2CC2)n1.

What is the InChIKey of 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide?

The InChIKey is GBSQLQBVKZXLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O3Si/c1-30-40(31(2)49(47-30)29-52-24-25-53(4,5)6)33-20-22-37(23-21-33)46-44(50)42(41(34-16-17-34)35-18-19-35)43-45-38(26-36-14-10-11-15-39(36)51-3)28-48(43)27-32-12-8-7-9-13-32/h7-15,20-23,28,34-35,41-42H,16-19,24-27,29H2,1-6H3,(H,46,50).

What are the key properties of 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide?

2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide has a molecular weight of 730.04 g/mol, XLogP of 9.48, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-4-[(2-methoxyphenyl)methyl]imidazol-2-yl]-3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]propanamide is sourced from PubChem (CID 174090381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).