butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate

C31H37N5O7 — CID 66855044

About butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 66855044) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 66855044
• Molecular Formula: C31H37N5O7
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.27
• IUPAC Name: butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(O[C@H](C)C(=O)OCc3ccccc3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H37N5O7/c1-3-4-19-41-31(40)35-17-15-34(16-18-35)27(37)21-32-29(38)26-20-28(36(33-26)25-13-9-6-10-14-25)43-23(2)30(39)42-22-24-11-7-5-8-12-24/h5-14,20,23H,3-4,15-19,21-22H2,1-2H3,(H,32,38)/t23-/m1/s1
• InChIKey: CMBQXMVJUPZTMP-HSZRJFAPSA-N
• XLogP: 3.19
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 66855044) is butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(O[C@H](C)C(=O)OCc3ccccc3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is CMBQXMVJUPZTMP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-3-4-19-41-31(40)35-17-15-34(16-18-35)27(37)21-32-29(38)26-20-28(36(33-26)25-13-9-6-10-14-25)43-23(2)30(39)42-22-24-11-7-5-8-12-24/h5-14,20,23H,3-4,15-19,21-22H2,1-2H3,(H,32,38)/t23-/m1/s1.

What are the key properties of butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 591.67 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).