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

C25H31ClN6O3Si — CID 70981260

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

2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (PubChem CID 70981260) has the molecular formula C25H31ClN6O3Si and a molecular weight of 527.10 g/mol. Its IUPAC name is 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
• PubChem CID: 70981260
• Molecular Formula: C25H31ClN6O3Si
• Molecular Weight: 527.10 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
• SMILES: CC(=O)c1nc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C25H31ClN6O3Si/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/h6-9,12,15,17H,10-11,14,16H2,1-5H3,(H,28,34)/t17-/m0/s1
• InChIKey: ZMAGVFQRLJCFGT-KRWDZBQOSA-N
• XLogP: 4.61
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.10
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?

The IUPAC name of 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (CID 70981260) is 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.

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

The canonical SMILES for 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is CC(=O)c1nc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cn1COCC[Si](C)(C)C.

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

The InChIKey is ZMAGVFQRLJCFGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31ClN6O3Si/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/h6-9,12,15,17H,10-11,14,16H2,1-5H3,(H,28,34)/t17-/m0/s1.

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

2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide has a molecular weight of 527.10 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is sourced from PubChem (CID 70981260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).