CHSBBUQFUAZFCB-UHFFFAOYSA-N

C₁₅H₁₁ClF₃N₃O₂ — CID 154488767

About CHSBBUQFUAZFCB-UHFFFAOYSA-N

CHSBBUQFUAZFCB-UHFFFAOYSA-N (PubChem CID 154488767) has the molecular formula C₁₅H₁₁ClF₃N₃O₂ and a molecular weight of 357.72 g/mol. Its IUPAC name is 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: CHSBBUQFUAZFCB-UHFFFAOYSA-N
• PubChem CID: 154488767
• Molecular Formula: C₁₅H₁₁ClF₃N₃O₂
• Molecular Weight: 357.72 g/mol
• Exact Mass: 357.05
• IUPAC Name: 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
• SMILES: Cn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C15H11ClF3N3O2/c1-21-14(23)9-6-10(17)12(16)20-13(9)22(21)7-8-4-2-3-5-11(8)24-15(18)19/h2-6,15H,7H2,1H3
• InChIKey: CHSBBUQFUAZFCB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CHSBBUQFUAZFCB-UHFFFAOYSA-N?

The IUPAC name of CHSBBUQFUAZFCB-UHFFFAOYSA-N (CID 154488767) is 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for CHSBBUQFUAZFCB-UHFFFAOYSA-N?

The canonical SMILES for CHSBBUQFUAZFCB-UHFFFAOYSA-N is Cn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccccc1OC(F)F.

What is the InChIKey of CHSBBUQFUAZFCB-UHFFFAOYSA-N?

The InChIKey is CHSBBUQFUAZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2/c1-21-14(23)9-6-10(17)12(16)20-13(9)22(21)7-8-4-2-3-5-11(8)24-15(18)19/h2-6,15H,7H2,1H3.

What are the key properties of CHSBBUQFUAZFCB-UHFFFAOYSA-N?

CHSBBUQFUAZFCB-UHFFFAOYSA-N has a molecular weight of 357.72 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CHSBBUQFUAZFCB-UHFFFAOYSA-N is sourced from PubChem (CID 154488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154488767 — identifiers, structure, computed properties (public domain)

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