ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

C46H46N12O5Si — CID 162121635

About ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (PubChem CID 162121635) has the molecular formula C46H46N12O5Si and a molecular weight of 875.04 g/mol. Its IUPAC name is ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
• PubChem CID: 162121635
• Molecular Formula: C46H46N12O5Si
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.35
• IUPAC Name: ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
• SMILES: [C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C)n4)n[nH]c3C(=O)OCC)cn12.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C)n4)nn(COCC[Si](C)(C)C)c3C(=O)OCC)cn12
• InChI: InChI=1S/C26H30N6O3Si.C20H16N6O2/c1-7-35-26(33)25-23(19-11-12-21-28-15-22(27-3)31(21)16-19)24(20-10-8-9-18(2)29-20)30-32(25)17-34-13-14-36(4,5)6;1-4-28-20(27)19-17(18(24-25-19)14-7-5-6-12(2)23-14)13-8-9-15-22-10-16(21-3)26(15)11-13/h8-12,15-16H,7,13-14,17H2,1-2,4-6H3;5-11H,4H2,1-2H3,(H,24,25)
• InChIKey: ZHMHFTJJNMRKAE-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 177.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?

The IUPAC name of ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (CID 162121635) is ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?

The canonical SMILES for ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is [C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C)n4)n[nH]c3C(=O)OCC)cn12.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C)n4)nn(COCC[Si](C)(C)C)c3C(=O)OCC)cn12.

What is the InChIKey of ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?

The InChIKey is ZHMHFTJJNMRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3Si.C20H16N6O2/c1-7-35-26(33)25-23(19-11-12-21-28-15-22(27-3)31(21)16-19)24(20-10-8-9-18(2)29-20)30-32(25)17-34-13-14-36(4,5)6;1-4-28-20(27)19-17(18(24-25-19)14-7-5-6-12(2)23-14)13-8-9-15-22-10-16(21-3)26(15)11-13/h8-12,15-16H,7,13-14,17H2,1-2,4-6H3;5-11H,4H2,1-2H3,(H,24,25).

What are the key properties of ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?

ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate has a molecular weight of 875.04 g/mol, XLogP of 9.43, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1H-pyrazole-5-carboxylate;ethyl 4-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162121635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).