[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C27H31N5O6 — CID 5030164

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 5030164) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
• PubChem CID: 5030164
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
• SMILES: Cc1c(NC(=O)C(C)OC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H31N5O6/c1-17-9-8-14-30(16-17)22-13-12-20(15-23(22)32(36)37)27(35)38-19(3)25(33)28-24-18(2)29(4)31(26(24)34)21-10-6-5-7-11-21/h5-7,10-13,15,17,19H,8-9,14,16H2,1-4H3,(H,28,33)
• InChIKey: AYEQGFQSWMARQI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 128.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 5030164) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is Cc1c(NC(=O)C(C)OC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The InChIKey is AYEQGFQSWMARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-17-9-8-14-30(16-17)22-13-12-20(15-23(22)32(36)37)27(35)38-19(3)25(33)28-24-18(2)29(4)31(26(24)34)21-10-6-5-7-11-21/h5-7,10-13,15,17,19H,8-9,14,16H2,1-4H3,(H,28,33).

What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 521.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 5030164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).