5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

C28H33N3O6 — CID 11620402

About 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 11620402) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
• PubChem CID: 11620402
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
• SMILES: CCOc1ccccc1COc1cc(C(=O)O)nn1CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C28H33N3O6/c1-2-35-24-14-8-6-12-21(24)19-37-27-16-23(28(33)34)30-31(27)17-26(32)29-22-13-7-9-15-25(22)36-18-20-10-4-3-5-11-20/h3-6,8,10-12,14,16,22,25H,2,7,9,13,15,17-19H2,1H3,(H,29,32)(H,33,34)/t22-,25-/m0/s1
• InChIKey: AGGOIRDRBXIHQI-DHLKQENFSA-N
• XLogP: 4.20
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid (CID 11620402) is 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid is CCOc1ccccc1COc1cc(C(=O)O)nn1CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1.

What is the InChIKey of 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The InChIKey is AGGOIRDRBXIHQI-DHLKQENFSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-2-35-24-14-8-6-12-21(24)19-37-27-16-23(28(33)34)30-31(27)17-26(32)29-22-13-7-9-15-25(22)36-18-20-10-4-3-5-11-20/h3-6,8,10-12,14,16,22,25H,2,7,9,13,15,17-19H2,1H3,(H,29,32)(H,33,34)/t22-,25-/m0/s1.

What are the key properties of 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-ethoxyphenyl)methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 11620402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).