ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid

C64H76N4O11 — CID 159015573

About ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid

ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 159015573) has the molecular formula C64H76N4O11 and a molecular weight of 1077.33 g/mol. Its IUPAC name is ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid
• PubChem CID: 159015573
• Molecular Formula: C64H76N4O11
• Molecular Weight: 1077.33 g/mol
• Exact Mass: 1076.55
• IUPAC Name: ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid
• SMILES: CC(=O)C[C@H](C)c1ccccc1.CCOC(=O)C(=O)CC(=O)C[C@H](C)c1ccccc1.CCOC(=O)c1cc(C[C@H](C)c2ccccc2)[nH]n1.C[C@@H](CC(=O)O)c1ccccc1.C[C@@H](Cc1cc(C(=O)O)n[nH]1)c1ccccc1
• InChI: InChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)9-11(2)12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)9-11(2)12-7-5-4-6-8-12;1-9(10-5-3-2-4-6-10)7-11-8-12(13(16)17)15-14-11;1-9(8-10(2)12)11-6-4-3-5-7-11;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)/t2*11-;2*9-;8-/m00000/s1
• InChIKey: JTAUESPFFCWAMX-VCZKWIHDSA-N
• XLogP: 12.69
• TPSA: 235.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.33
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid?

The IUPAC name of ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid (CID 159015573) is ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid.

What is the SMILES notation for ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid?

The canonical SMILES for ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid is CC(=O)C[C@H](C)c1ccccc1.CCOC(=O)C(=O)CC(=O)C[C@H](C)c1ccccc1.CCOC(=O)c1cc(C[C@H](C)c2ccccc2)[nH]n1.C[C@@H](CC(=O)O)c1ccccc1.C[C@@H](Cc1cc(C(=O)O)n[nH]1)c1ccccc1.

What is the InChIKey of ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid?

The InChIKey is JTAUESPFFCWAMX-VCZKWIHDSA-N. The full InChI is InChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)9-11(2)12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)9-11(2)12-7-5-4-6-8-12;1-9(10-5-3-2-4-6-10)7-11-8-12(13(16)17)15-14-11;1-9(8-10(2)12)11-6-4-3-5-7-11;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)/t2*11-;2*9-;8-/m00000/s1.

What are the key properties of ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid?

ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 1077.33 g/mol, XLogP of 12.69, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2,4-dioxo-6-phenylheptanoate;ethyl 5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylate;(3S)-3-phenylbutanoic acid;(4S)-4-phenylpentan-2-one;5-[(2S)-2-phenylpropyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159015573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).