3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C20H26N4O3 — CID 95729443

About 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 95729443) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• PubChem CID: 95729443
• Molecular Formula: C20H26N4O3
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.20
• IUPAC Name: 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• SMILES: C[C@@H](NC(=O)CCN1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15(16-5-3-2-4-6-16)21-19(25)9-10-23-11-12-24-18(14-23)13-17(22-24)7-8-20(26)27/h2-6,13,15H,7-12,14H2,1H3,(H,21,25)(H,26,27)/t15-/m1/s1
• InChIKey: VUFFPBJKEYTTSC-OAHLLOKOSA-N
• XLogP: 1.98
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?

The IUPAC name of 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 95729443) is 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is C[C@@H](NC(=O)CCN1CCn2nc(CCC(=O)O)cc2C1)c1ccccc1.

What is the InChIKey of 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?

The InChIKey is VUFFPBJKEYTTSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-15(16-5-3-2-4-6-16)21-19(25)9-10-23-11-12-24-18(14-23)13-17(22-24)7-8-20(26)27/h2-6,13,15H,7-12,14H2,1H3,(H,21,25)(H,26,27)/t15-/m1/s1.

What are the key properties of 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?

3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 95729443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).