[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C27H27N3O4 — CID 98157277

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98157277) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 98157277
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• SMILES: O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1
• InChI: InChI=1S/C27H27N3O4/c31-25(17-34-27(33)21-14-19-10-7-11-20(15-21)26(19)32)28-24-16-23(18-8-3-1-4-9-18)29-30(24)22-12-5-2-6-13-22/h1-6,8-9,12-13,16,19-21H,7,10-11,14-15,17H2,(H,28,31)/t19-,20-/m0/s1
• InChIKey: WQRDABFKZKLTNU-PMACEKPBSA-N
• XLogP: 4.42
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98157277) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1.

What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is WQRDABFKZKLTNU-PMACEKPBSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25(17-34-27(33)21-14-19-10-7-11-20(15-21)26(19)32)28-24-16-23(18-8-3-1-4-9-18)29-30(24)22-12-5-2-6-13-22/h1-6,8-9,12-13,16,19-21H,7,10-11,14-15,17H2,(H,28,31)/t19-,20-/m0/s1.

What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98157277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).