[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C30H32N4O3 — CID 2100515

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2100515) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 2100515
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2C1
• InChI: InChI=1S/C30H32N4O3/c1-19-14-15-24-22(16-19)28(21-12-8-9-13-23(21)31-24)29(36)37-18-27(35)32-26-17-25(30(2,3)4)33-34(26)20-10-6-5-7-11-20/h5-13,17,19H,14-16,18H2,1-4H3,(H,32,35)/t19-/m0/s1
• InChIKey: OSGHYFUPTAFNLY-IBGZPJMESA-N
• XLogP: 5.64
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2100515) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2C1.

What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is OSGHYFUPTAFNLY-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32N4O3/c1-19-14-15-24-22(16-19)28(21-12-8-9-13-23(21)31-24)29(36)37-18-27(35)32-26-17-25(30(2,3)4)33-34(26)20-10-6-5-7-11-20/h5-13,17,19H,14-16,18H2,1-4H3,(H,32,35)/t19-/m0/s1.

What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2100515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).