6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C25H30N6O2 — CID 129064656

About 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 129064656) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
• PubChem CID: 129064656
• Molecular Formula: C25H30N6O2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.24
• IUPAC Name: 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
• SMILES: CCCCCCOc1ccc(-c2cc(-c3ccn(C(C)C)n3)c(C3=NCN=N3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H30N6O2/c1-4-5-6-7-14-33-19-10-8-18(9-11-19)22-15-20(21-12-13-31(30-21)17(2)3)23(25(32)28-22)24-26-16-27-29-24/h8-13,15,17H,4-7,14,16H2,1-3H3,(H,28,32)
• InChIKey: FIIDCNFGPNQJEJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The IUPAC name of 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 129064656) is 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

What is the SMILES notation for 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The canonical SMILES for 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ccn(C(C)C)n3)c(C3=NCN=N3)c(=O)[nH]2)cc1.

What is the InChIKey of 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

The InChIKey is FIIDCNFGPNQJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-5-6-7-14-33-19-10-8-18(9-11-19)22-15-20(21-12-13-31(30-21)17(2)3)23(25(32)28-22)24-26-16-27-29-24/h8-13,15,17H,4-7,14,16H2,1-3H3,(H,28,32).

What are the key properties of 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?

6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 446.56 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hexoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(3H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 129064656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).