(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide

C29H47N5O2 — CID 93009255

About (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide

(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide (PubChem CID 93009255) has the molecular formula C29H47N5O2 and a molecular weight of 497.73 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
• PubChem CID: 93009255
• Molecular Formula: C29H47N5O2
• Molecular Weight: 497.73 g/mol
• Exact Mass: 497.37
• IUPAC Name: (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
• SMILES: CCCC[C@H](CC)C(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1
• InChI: InChI=1S/C29H47N5O2/c1-6-9-14-25(7-2)29(35)33(17-13-22-36-5)23-27-24(4)30-34(26-15-11-10-12-16-26)28(27)32-20-18-31(8-3)19-21-32/h10-12,15-16,25H,6-9,13-14,17-23H2,1-5H3/t25-/m0/s1
• InChIKey: VAWWHYGNXIDBTG-VWLOTQADSA-N
• XLogP: 4.90
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide?

The IUPAC name of (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide (CID 93009255) is (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide.

What is the SMILES notation for (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide?

The canonical SMILES for (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide is CCCC[C@H](CC)C(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1.

What is the InChIKey of (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide?

The InChIKey is VAWWHYGNXIDBTG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H47N5O2/c1-6-9-14-25(7-2)29(35)33(17-13-22-36-5)23-27-24(4)30-34(26-15-11-10-12-16-26)28(27)32-20-18-31(8-3)19-21-32/h10-12,15-16,25H,6-9,13-14,17-23H2,1-5H3/t25-/m0/s1.

What are the key properties of (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide?

(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide has a molecular weight of 497.73 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide is sourced from PubChem (CID 93009255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).