3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide

C26H31ClN6O3 — CID 154716058

About 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 154716058) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 154716058
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C26H31ClN6O3/c1-15(2)36-23-12-9-19(14-21(23)27)25(34)29-22(26(35)28-5)13-18-7-10-20(11-8-18)30-31-24-16(3)32-33(6)17(24)4/h7-12,14-15,22H,13H2,1-6H3,(H,28,35)(H,29,34)/b31-30+/t22-/m0/s1
• InChIKey: AJNQGHPRCSSZKY-WQZLXCGQSA-N
• XLogP: 4.98
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (CID 154716058) is 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is AJNQGHPRCSSZKY-WQZLXCGQSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-15(2)36-23-12-9-19(14-21(23)27)25(34)29-22(26(35)28-5)13-18-7-10-20(11-8-18)30-31-24-16(3)32-33(6)17(24)4/h7-12,14-15,22H,13H2,1-6H3,(H,28,35)(H,29,34)/b31-30+/t22-/m0/s1.

What are the key properties of 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?

3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 511.03 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-(methylamino)-1-oxo-3-[4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 154716058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).