4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H27FN6O5 — CID 165007668

About 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165007668) has the molecular formula C21H27FN6O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 165007668
• Molecular Formula: C21H27FN6O5
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnn(CCOC)c3)cc2F)c1=O
• InChI: InChI=1S/C21H27FN6O5/c1-5-27-18(12-29)25-28(21(27)31)19-16(22)9-15(20(24-19)33-13(2)3)17(30)8-14-10-23-26(11-14)6-7-32-4/h9-11,13,29H,5-8,12H2,1-4H3
• InChIKey: JFFIUYPKOXJTPH-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165007668) is 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnn(CCOC)c3)cc2F)c1=O.

What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is JFFIUYPKOXJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O5/c1-5-27-18(12-29)25-28(21(27)31)19-16(22)9-15(20(24-19)33-13(2)3)17(30)8-14-10-23-26(11-14)6-7-32-4/h9-11,13,29H,5-8,12H2,1-4H3.

What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 462.48 g/mol, XLogP of 1.14, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[3-fluoro-5-[2-[1-(2-methoxyethyl)pyrazol-4-yl]acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165007668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).