4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide

C39H60N6O3SSi — CID 175433237

About 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide

4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide (PubChem CID 175433237) has the molecular formula C39H60N6O3SSi and a molecular weight of 721.10 g/mol. Its IUPAC name is 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide
• PubChem CID: 175433237
• Molecular Formula: C39H60N6O3SSi
• Molecular Weight: 721.10 g/mol
• Exact Mass: 720.42
• IUPAC Name: 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide
• SMILES: CSCCn1ncc([C@@H](C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O
• InChI: InChI=1S/C39H60N6O3SSi/c1-27-34(28(2)45(43-27)26-48-22-24-50(4,5)6)31-17-19-32(20-18-31)42-39(47)36(33-25-41-44(21-23-49-3)37(33)38(40)46)35(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h17-20,25,29-30,35-36H,7-16,21-24,26H2,1-6H3,(H2,40,46)(H,42,47)/t36-/m1/s1
• InChIKey: FZSNRKARYPLELD-PSXMRANNSA-N
• XLogP: 8.64
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.10
LogP ≤ 5	8.64
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 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide (CID 175433237) is 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide?

The canonical SMILES for 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide is CSCCn1ncc([C@@H](C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O.

What is the InChIKey of 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide?

The InChIKey is FZSNRKARYPLELD-PSXMRANNSA-N. The full InChI is InChI=1S/C39H60N6O3SSi/c1-27-34(28(2)45(43-27)26-48-22-24-50(4,5)6)31-17-19-32(20-18-31)42-39(47)36(33-25-41-44(21-23-49-3)37(33)38(40)46)35(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h17-20,25,29-30,35-36H,7-16,21-24,26H2,1-6H3,(H2,40,46)(H,42,47)/t36-/m1/s1.

What are the key properties of 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide?

4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide has a molecular weight of 721.10 g/mol, XLogP of 8.64, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175433237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).