5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole

C12H16BrN5O — CID 94210789

IUPAC5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCN(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H16BrN5O/c1-9-15-12(19-16-9)10-3-2-4-17(6-10)8-18-7-11(13)5-14-18/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyVVRHNGTVEFZZDF-JTQLQIEISA-N
MW326.20 g/mol
LogP2.17
Rot. Bonds3

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

5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 94210789) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID94210789
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCN(Cn3cc(Br)cn3)C2)n1
InChIInChI=1S/C12H16BrN5O/c1-9-15-12(19-16-9)10-3-2-4-17(6-10)8-18-7-11(13)5-14-18/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyVVRHNGTVEFZZDF-JTQLQIEISA-N
XLogP2.17
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole (CID 94210789) is 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@H]2CCCN(Cn3cc(Br)cn3)C2)n1.
What is the InChIKey of 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is VVRHNGTVEFZZDF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-9-15-12(19-16-9)10-3-2-4-17(6-10)8-18-7-11(13)5-14-18/h5,7,10H,2-4,6,8H2,1H3/t10-/m0/s1.
What are the key properties of 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 326.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[(4-bromopyrazol-1-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 94210789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).