N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide

C25H33ClN6O3Si — CID 123809580

About N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (PubChem CID 123809580) has the molecular formula C25H33ClN6O3Si and a molecular weight of 529.12 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
• PubChem CID: 123809580
• Molecular Formula: C25H33ClN6O3Si
• Molecular Weight: 529.12 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
• SMILES: CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(COCC[Si](C)(C)C)c([C@H](C)O)n1
• InChI: InChI=1S/C25H33ClN6O3Si/c1-17(14-32-9-8-22(30-32)19-6-7-20(13-27)21(26)12-19)28-25(34)23-15-31(24(29-23)18(2)33)16-35-10-11-36(3,4)5/h6-9,12,15,17-18,33H,10-11,14,16H2,1-5H3,(H,28,34)/t17?,18-/m0/s1
• InChIKey: QIECJZNFWXBOCL-ZVAWYAOSSA-N
• XLogP: 4.46
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.12
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?

The IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (CID 123809580) is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.

What is the SMILES notation for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?

The canonical SMILES for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(COCC[Si](C)(C)C)c([C@H](C)O)n1.

What is the InChIKey of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?

The InChIKey is QIECJZNFWXBOCL-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H33ClN6O3Si/c1-17(14-32-9-8-22(30-32)19-6-7-20(13-27)21(26)12-19)28-25(34)23-15-31(24(29-23)18(2)33)16-35-10-11-36(3,4)5/h6-9,12,15,17-18,33H,10-11,14,16H2,1-5H3,(H,28,34)/t17?,18-/m0/s1.

What are the key properties of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide has a molecular weight of 529.12 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-[(1S)-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is sourced from PubChem (CID 123809580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).