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

C22H17F2N3O4 — CID 146591793

IUPACmethyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3[n+]([O-])c2)c1
InChIInChI=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
InChIKeyNOTFVCBDMASRQR-ZDUSSCGKSA-N
MW425.39 g/mol
LogP3.86
Rot. Bonds5

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 Namemethyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146591793
Molecular FormulaC22H17F2N3O4
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC Namemethyl 3-[(1S)-1-(6,8-difluoro-1-oxidoquinolin-1-ium-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)cc(F)c3[n+]([O-])c2)c1
InChIInChI=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
InChIKeyNOTFVCBDMASRQR-ZDUSSCGKSA-N
XLogP3.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).