[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

C12H17BrN6O — CID 120751885

IUPAC[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCC(n3cc(Br)cn3)CC2)no1
InChIInChI=1S/C12H17BrN6O/c13-9-6-15-19(7-9)10-1-3-18(4-2-10)8-11-16-12(5-14)20-17-11/h6-7,10H,1-5,8,14H2
InChIKeySAFHXJMFMAHSMC-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.32
Rot. Bonds4

About [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120751885) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120751885
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC Name[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCC(n3cc(Br)cn3)CC2)no1
InChIInChI=1S/C12H17BrN6O/c13-9-6-15-19(7-9)10-1-3-18(4-2-10)8-11-16-12(5-14)20-17-11/h6-7,10H,1-5,8,14H2
InChIKeySAFHXJMFMAHSMC-UHFFFAOYSA-N
XLogP1.32
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120751885) is [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(CN2CCC(n3cc(Br)cn3)CC2)no1.
What is the InChIKey of [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is SAFHXJMFMAHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c13-9-6-15-19(7-9)10-1-3-18(4-2-10)8-11-16-12(5-14)20-17-11/h6-7,10H,1-5,8,14H2.
What are the key properties of [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 341.21 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120751885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).