8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

C₃₀H₂₈FN₅O₃ — CID 147101510

About 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 147101510) has the molecular formula C₃₀H₂₈FN₅O₃ and a molecular weight of 525.58 g/mol. Its IUPAC name is 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 147101510
• Molecular Formula: C₃₀H₂₈FN₅O₃
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2CC(=O)Cc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(F)c2)cc1
• InChI: InChI=1S/C30H28FN5O3/c1-18-5-8-20(9-6-18)36-21(16-26(35-36)30(2,3)4)15-22(37)13-19-7-10-24(23(31)14-19)39-25-11-12-32-29-28(25)33-17-27(38)34-29/h5-12,14,16-17H,13,15H2,1-4H3,(H,32,34,38)
• InChIKey: BKSZNPZZZWTYLQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The IUPAC name of 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (CID 147101510) is 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

What is the SMILES notation for 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The canonical SMILES for 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is Cc1ccc(-n2nc(C(C)(C)C)cc2CC(=O)Cc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(F)c2)cc1.

What is the InChIKey of 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The InChIKey is BKSZNPZZZWTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-18-5-8-20(9-6-18)36-21(16-26(35-36)30(2,3)4)15-22(37)13-19-7-10-24(23(31)14-19)39-25-11-12-32-29-28(25)33-17-27(38)34-29/h5-12,14,16-17H,13,15H2,1-4H3,(H,32,34,38).

What are the key properties of 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 525.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-oxopropyl]-2-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 147101510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147101510 — identifiers, structure, computed properties (public domain)

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