2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

C23H25N5O8 — CID 160850912

About 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 160850912) has the molecular formula C23H25N5O8 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 160850912
• Molecular Formula: C23H25N5O8
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
• SMILES: O=C(O)c1coc(-c2ccnc(OCCCCCC(=O)c3nn(C4CCOCC4)cc3[N+](=O)[O-])c2)n1
• InChI: InChI=1S/C23H25N5O8/c29-19(21-18(28(32)33)13-27(26-21)16-6-10-34-11-7-16)4-2-1-3-9-35-20-12-15(5-8-24-20)22-25-17(14-36-22)23(30)31/h5,8,12-14,16H,1-4,6-7,9-11H2,(H,30,31)
• InChIKey: HZFXCUJCVBRRIV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 172.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (CID 160850912) is 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(-c2ccnc(OCCCCCC(=O)c3nn(C4CCOCC4)cc3[N+](=O)[O-])c2)n1.

What is the InChIKey of 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is HZFXCUJCVBRRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O8/c29-19(21-18(28(32)33)13-27(26-21)16-6-10-34-11-7-16)4-2-1-3-9-35-20-12-15(5-8-24-20)22-25-17(14-36-22)23(30)31/h5,8,12-14,16H,1-4,6-7,9-11H2,(H,30,31).

What are the key properties of 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?

2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 499.48 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[4-nitro-1-(oxan-4-yl)pyrazol-3-yl]-6-oxohexoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 160850912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).