1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C16H19BrClN5O — CID 120867390

IUPAC1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cnn(-c3ccc(Br)cc3)c2C)n1.Cl
InChIInChI=1S/C16H18BrN5O.ClH/c1-10(18-3)8-15-20-16(23-21-15)14-9-19-22(11(14)2)13-6-4-12(17)5-7-13;/h4-7,9-10,18H,8H2,1-3H3;1H
InChIKeyMUPBGWZGAFJGLF-UHFFFAOYSA-N
MW412.72 g/mol
LogP3.57
Rot. Bonds5

About 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867390) has the molecular formula C16H19BrClN5O and a molecular weight of 412.72 g/mol. Its IUPAC name is 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867390
Molecular FormulaC16H19BrClN5O
Molecular Weight412.72 g/mol
Exact Mass411.05
IUPAC Name1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cnn(-c3ccc(Br)cc3)c2C)n1.Cl
InChIInChI=1S/C16H18BrN5O.ClH/c1-10(18-3)8-15-20-16(23-21-15)14-9-19-22(11(14)2)13-6-4-12(17)5-7-13;/h4-7,9-10,18H,8H2,1-3H3;1H
InChIKeyMUPBGWZGAFJGLF-UHFFFAOYSA-N
XLogP3.57
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[5-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866929
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-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866966
1-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865426
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-(4-methyl-1H-pyrrol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137076810
N-methyl-1-[5-(2-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 166237340
1-[5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866887
1-[5-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866933
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867390) is 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cnn(-c3ccc(Br)cc3)c2C)n1.Cl.
What is the InChIKey of 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is MUPBGWZGAFJGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O.ClH/c1-10(18-3)8-15-20-16(23-21-15)14-9-19-22(11(14)2)13-6-4-12(17)5-7-13;/h4-7,9-10,18H,8H2,1-3H3;1H.
What are the key properties of 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 412.72 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).