[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate

C23H23N3O3 — CID 8553018

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8553018) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
• PubChem CID: 8553018
• Molecular Formula: C23H23N3O3
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.17
• IUPAC Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
• SMILES: Cc1ccnn1-c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
• InChI: InChI=1S/C23H23N3O3/c1-16-13-14-24-26(16)19-11-9-18(10-12-19)23(28)29-15-22(27)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-14,21H,4,6,8,15H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: KWTZBLUMKGVECG-NRFANRHFSA-N
• XLogP: 3.53
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?

The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8553018) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate.

What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?

The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1.

What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?

The InChIKey is KWTZBLUMKGVECG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-13-14-24-26(16)19-11-9-18(10-12-19)23(28)29-15-22(27)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-3,5,7,9-14,21H,4,6,8,15H2,1H3,(H,25,27)/t21-/m0/s1.

What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8553018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).