pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate

C25H26ClFN6O3 — CID 134575273

About pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate

pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate (PubChem CID 134575273) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate
• PubChem CID: 134575273
• Molecular Formula: C25H26ClFN6O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.17
• IUPAC Name: pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate
• SMILES: CCCCCOC(=O)C(C)(C)c1nnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1Cl
• InChI: InChI=1S/C25H26ClFN6O3/c1-4-5-8-12-35-24(34)25(2,3)21-22(26)28-23(30-29-21)19-14-20(18-11-13-36-32-18)33(31-19)15-16-9-6-7-10-17(16)27/h6-7,9-11,13-14H,4-5,8,12,15H2,1-3H3
• InChIKey: GEYWLYQERPJOMP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate?

The IUPAC name of pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate (CID 134575273) is pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate.

What is the SMILES notation for pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate?

The canonical SMILES for pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)c1nnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1Cl.

What is the InChIKey of pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate?

The InChIKey is GEYWLYQERPJOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-4-5-8-12-35-24(34)25(2,3)21-22(26)28-23(30-29-21)19-14-20(18-11-13-36-32-18)33(31-19)15-16-9-6-7-10-17(16)27/h6-7,9-11,13-14H,4-5,8,12,15H2,1-3H3.

What are the key properties of pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate?

pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate has a molecular weight of 512.97 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[5-chloro-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 134575273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).