ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C16H20N2O6 — CID 95858868

About ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 95858868) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• PubChem CID: 95858868
• Molecular Formula: C16H20N2O6
• Molecular Weight: 336.34 g/mol
• Exact Mass: 336.13
• IUPAC Name: ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1cn(C)nc1C)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C16H20N2O6/c1-4-23-14(21)6-11(12-7-18(3)17-9(12)2)16-15(22)13(20)5-10(8-19)24-16/h5,7,11,19,22H,4,6,8H2,1-3H3/t11-/m0/s1
• InChIKey: IVZMFHGSLFGFAC-NSHDSACASA-N
• XLogP: 0.96
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.34
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The IUPAC name of ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 95858868) is ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The canonical SMILES for ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)C[C@@H](c1cn(C)nc1C)c1oc(CO)cc(=O)c1O.

What is the InChIKey of ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The InChIKey is IVZMFHGSLFGFAC-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O6/c1-4-23-14(21)6-11(12-7-18(3)17-9(12)2)16-15(22)13(20)5-10(8-19)24-16/h5,7,11,19,22H,4,6,8H2,1-3H3/t11-/m0/s1.

What are the key properties of ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 336.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 95858868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).