ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile

C56H53N11O8 — CID 160600974

About ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile

ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile (PubChem CID 160600974) has the molecular formula C56H53N11O8 and a molecular weight of 1008.11 g/mol. Its IUPAC name is ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile.

Molecular Properties

• Compound Name: ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile
• PubChem CID: 160600974
• Molecular Formula: C56H53N11O8
• Molecular Weight: 1008.11 g/mol
• Exact Mass: 1007.41
• IUPAC Name: ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile
• SMILES: CCOC(=O)Cn1nc(-c2ccncc2)cc1N.CCOC(=O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.N#CCC(=O)c1ccncc1
• InChI: InChI=1S/C36H33N5O5.C12H14N4O2.C8H6N2O/c1-2-45-34(42)22-41-33(21-31(40-41)25-16-18-37-19-17-25)39-35(43)32(20-24-10-4-3-5-11-24)38-36(44)46-23-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30;1-2-18-12(17)8-16-11(13)7-10(15-16)9-3-5-14-6-4-9;9-4-1-8(11)7-2-5-10-6-3-7/h3-19,21,30,32H,2,20,22-23H2,1H3,(H,38,44)(H,39,43);3-7H,2,8,13H2,1H3;2-3,5-6H,1H2/t32-;;/m0../s1
• InChIKey: REGOYCQGDVCNJY-GDCSGTLQSA-N
• XLogP: 7.87
• TPSA: 261.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.11
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile?

The IUPAC name of ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile (CID 160600974) is ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile.

What is the SMILES notation for ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile?

The canonical SMILES for ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile is CCOC(=O)Cn1nc(-c2ccncc2)cc1N.CCOC(=O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.N#CCC(=O)c1ccncc1.

What is the InChIKey of ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile?

The InChIKey is REGOYCQGDVCNJY-GDCSGTLQSA-N. The full InChI is InChI=1S/C36H33N5O5.C12H14N4O2.C8H6N2O/c1-2-45-34(42)22-41-33(21-31(40-41)25-16-18-37-19-17-25)39-35(43)32(20-24-10-4-3-5-11-24)38-36(44)46-23-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30;1-2-18-12(17)8-16-11(13)7-10(15-16)9-3-5-14-6-4-9;9-4-1-8(11)7-2-5-10-6-3-7/h3-19,21,30,32H,2,20,22-23H2,1H3,(H,38,44)(H,39,43);3-7H,2,8,13H2,1H3;2-3,5-6H,1H2/t32-;;/m0../s1.

What are the key properties of ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile?

ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile has a molecular weight of 1008.11 g/mol, XLogP of 7.87, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 160600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).