4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide

C34H52N6O3SSi — CID 175433387

About 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide

4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide (PubChem CID 175433387) has the molecular formula C34H52N6O3SSi and a molecular weight of 652.98 g/mol. Its IUPAC name is 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide
• PubChem CID: 175433387
• Molecular Formula: C34H52N6O3SSi
• Molecular Weight: 652.98 g/mol
• Exact Mass: 652.36
• IUPAC Name: 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide
• SMILES: CSCCCn1ncc([C@@H](C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C2CCC(C)CC2)c1C(N)=O
• InChI: InChI=1S/C34H52N6O3SSi/c1-23-9-11-27(12-10-23)31(29-21-36-39(17-8-19-44-4)32(29)33(35)41)34(42)37-28-15-13-26(14-16-28)30-24(2)38-40(25(30)3)22-43-18-20-45(5,6)7/h13-16,21,23,27,31H,8-12,17-20,22H2,1-7H3,(H2,35,41)(H,37,42)/t23?,27?,31-/m0/s1
• InChIKey: SYVGRGOLKPDCMM-YRSDWJRCSA-N
• XLogP: 7.08
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.98
LogP ≤ 5	7.08
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-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide?

The IUPAC name of 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide (CID 175433387) is 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide is CSCCCn1ncc([C@@H](C(=O)Nc2ccc(-c3c(C)nn(COCC[Si](C)(C)C)c3C)cc2)C2CCC(C)CC2)c1C(N)=O.

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

The InChIKey is SYVGRGOLKPDCMM-YRSDWJRCSA-N. The full InChI is InChI=1S/C34H52N6O3SSi/c1-23-9-11-27(12-10-23)31(29-21-36-39(17-8-19-44-4)32(29)33(35)41)34(42)37-28-15-13-26(14-16-28)30-24(2)38-40(25(30)3)22-43-18-20-45(5,6)7/h13-16,21,23,27,31H,8-12,17-20,22H2,1-7H3,(H2,35,41)(H,37,42)/t23?,27?,31-/m0/s1.

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

4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide has a molecular weight of 652.98 g/mol, XLogP of 7.08, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175433387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).