N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C37H52N6O3Si — CID 156779449

About N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 156779449) has the molecular formula C37H52N6O3Si and a molecular weight of 656.95 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 156779449
• Molecular Formula: C37H52N6O3Si
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.39
• IUPAC Name: N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(-c2c(C3CC3)nn(COCC[Si](C)(C)C)c2C2CC2)cc1)C(C1CC1)C1CC1
• InChI: InChI=1S/C37H52N6O3Si/c1-23(2)43-30(18-19-38-43)36(44)40-34(31(24-6-7-24)25-8-9-25)37(45)39-29-16-14-26(15-17-29)32-33(27-10-11-27)41-42(35(32)28-12-13-28)22-46-20-21-47(3,4)5/h14-19,23-25,27-28,31,34H,6-13,20-22H2,1-5H3,(H,39,45)(H,40,44)
• InChIKey: PKRDZOPJJYOBSE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 156779449) is N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(-c2c(C3CC3)nn(COCC[Si](C)(C)C)c2C2CC2)cc1)C(C1CC1)C1CC1.

What is the InChIKey of N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is PKRDZOPJJYOBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O3Si/c1-23(2)43-30(18-19-38-43)36(44)40-34(31(24-6-7-24)25-8-9-25)37(45)39-29-16-14-26(15-17-29)32-33(27-10-11-27)41-42(35(32)28-12-13-28)22-46-20-21-47(3,4)5/h14-19,23-25,27-28,31,34H,6-13,20-22H2,1-5H3,(H,39,45)(H,40,44).

What are the key properties of N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 656.95 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dicyclopropyl-3-[4-[3,5-dicyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 156779449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).