methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate

C43H44N6O5Si — CID 156688417

About methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate

methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate (PubChem CID 156688417) has the molecular formula C43H44N6O5Si and a molecular weight of 752.95 g/mol. Its IUPAC name is methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
• PubChem CID: 156688417
• Molecular Formula: C43H44N6O5Si
• Molecular Weight: 752.95 g/mol
• Exact Mass: 752.31
• IUPAC Name: methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
• SMILES: COC(=O)c1cccc(C(=O)N2N=C(c3ccc(OC)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(-c3cn(COCC[Si](C)(C)C)cn3)cc2)c1
• InChI: InChI=1S/C43H44N6O5Si/c1-52-36-20-18-30(19-21-36)38-25-40(49(45-38)42(50)33-10-9-11-34(24-33)43(51)53-2)37-26-48(35-12-7-6-8-13-35)46-41(37)32-16-14-31(15-17-32)39-27-47(28-44-39)29-54-22-23-55(3,4)5/h6-21,24,26-28,40H,22-23,25,29H2,1-5H3
• InChIKey: YMRFQPVXOVUKEI-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 113.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.95
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?

The IUPAC name of methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate (CID 156688417) is methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate.

What is the SMILES notation for methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?

The canonical SMILES for methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2N=C(c3ccc(OC)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(-c3cn(COCC[Si](C)(C)C)cn3)cc2)c1.

What is the InChIKey of methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?

The InChIKey is YMRFQPVXOVUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O5Si/c1-52-36-20-18-30(19-21-36)38-25-40(49(45-38)42(50)33-10-9-11-34(24-33)43(51)53-2)37-26-48(35-12-7-6-8-13-35)46-41(37)32-16-14-31(15-17-32)39-27-47(28-44-39)29-54-22-23-55(3,4)5/h6-21,24,26-28,40H,22-23,25,29H2,1-5H3.

What are the key properties of methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?

methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate has a molecular weight of 752.95 g/mol, XLogP of 8.50, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate is sourced from PubChem (CID 156688417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).