1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H16BrClFN5O — CID 120867125

IUPAC1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nn(-c3ccc(F)cc3)cc2Br)n1.Cl
InChIInChI=1S/C15H15BrFN5O.ClH/c1-9(18-2)7-13-19-15(23-21-13)14-12(16)8-22(20-14)11-5-3-10(17)4-6-11;/h3-6,8-9,18H,7H2,1-2H3;1H
InChIKeyGPMFVIWUHYXHNG-UHFFFAOYSA-N
MW416.68 g/mol
LogP3.40
Rot. Bonds5

About 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867125) has the molecular formula C15H16BrClFN5O and a molecular weight of 416.68 g/mol. Its IUPAC name is 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867125
Molecular FormulaC15H16BrClFN5O
Molecular Weight416.68 g/mol
Exact Mass415.02
IUPAC Name1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nn(-c3ccc(F)cc3)cc2Br)n1.Cl
InChIInChI=1S/C15H15BrFN5O.ClH/c1-9(18-2)7-13-19-15(23-21-13)14-12(16)8-22(20-14)11-5-3-10(17)4-6-11;/h3-6,8-9,18H,7H2,1-2H3;1H
InChIKeyGPMFVIWUHYXHNG-UHFFFAOYSA-N
XLogP3.40
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-ethoxy-1-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867679
N-methyl-1-[5-(1-phenyl-4-propoxypyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867648
1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866023
N-methyl-1-[5-(1-phenyl-4-propoxypyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867649
N-methyl-1-[5-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869107
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
1-[5-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866927
1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865113
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867125) is 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2nn(-c3ccc(F)cc3)cc2Br)n1.Cl.
What is the InChIKey of 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is GPMFVIWUHYXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN5O.ClH/c1-9(18-2)7-13-19-15(23-21-13)14-12(16)8-22(20-14)11-5-3-10(17)4-6-11;/h3-6,8-9,18H,7H2,1-2H3;1H.
What are the key properties of 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 416.68 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).