N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H18BrFN6O2 — CID 155237845

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCN1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C15H18BrFN6O2/c1-23-5-4-9(8-23)7-18-14-13(21-25-22-14)15(20-24)19-10-2-3-12(17)11(16)6-10/h2-3,6,9,24H,4-5,7-8H2,1H3,(H,18,22)(H,19,20)
InChIKeyMJGIJSCMJUPPDA-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.39
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155237845) has the molecular formula C15H18BrFN6O2 and a molecular weight of 413.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155237845
Molecular FormulaC15H18BrFN6O2
Molecular Weight413.25 g/mol
Exact Mass412.07
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCN1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C15H18BrFN6O2/c1-23-5-4-9(8-23)7-18-14-13(21-25-22-14)15(20-24)19-10-2-3-12(17)11(16)6-10/h2-3,6,9,24H,4-5,7-8H2,1H3,(H,18,22)(H,19,20)
InChIKeyMJGIJSCMJUPPDA-UHFFFAOYSA-N
XLogP2.39
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155237845) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is CN1CCC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MJGIJSCMJUPPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN6O2/c1-23-5-4-9(8-23)7-18-14-13(21-25-22-14)15(20-24)19-10-2-3-12(17)11(16)6-10/h2-3,6,9,24H,4-5,7-8H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 413.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-methylpyrrolidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155237845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).