methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

C22H17F2N3O4 — CID 146591793

About methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146591793) has the molecular formula C22H17F2N3O4 and a molecular weight of 425.39 g/mol. Its IUPAC name is methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
• PubChem CID: 146591793
• Molecular Formula: C22H17F2N3O4
• Molecular Weight: 425.39 g/mol
• Exact Mass: 425.12
• IUPAC Name: methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
• SMILES: COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3[n+]([O-])c2)c1
• InChI: InChI=1S/C22H17F2N3O4/c1-13(31-17-9-15-8-16(23)11-19(24)21(15)27(29)12-17)18-10-14(22(28)30-2)4-5-20(18)26-7-3-6-25-26/h3-13H,1-2H3/t13-/m0/s1
• InChIKey: NOTFVCBDMASRQR-ZDUSSCGKSA-N
• XLogP: 3.86
• TPSA: 80.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?

The IUPAC name of methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (CID 146591793) is methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.

What is the SMILES notation for methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?

The canonical SMILES for methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3[n+]([O-])c2)c1.

What is the InChIKey of methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?

The InChIKey is NOTFVCBDMASRQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17F2N3O4/c1-13(31-17-9-15-8-16(23)11-19(24)21(15)27(29)12-17)18-10-14(22(28)30-2)4-5-20(18)26-7-3-6-25-26/h3-13H,1-2H3/t13-/m0/s1.

What are the key properties of methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?

methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 425.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).