5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole

C12H17BrN4O2 — CID 75464258

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(Cn2cc(Br)cn2)n1
InChIInChI=1S/C12H17BrN4O2/c1-8(2)7-18-9(3)12-15-11(19-16-12)6-17-5-10(13)4-14-17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRVFVTCASVKXTMG-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.81
Rot. Bonds6

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

5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 75464258) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
PubChem CID75464258
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCC(C)COC(C)c1noc(Cn2cc(Br)cn2)n1
InChIInChI=1S/C12H17BrN4O2/c1-8(2)7-18-9(3)12-15-11(19-16-12)6-17-5-10(13)4-14-17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRVFVTCASVKXTMG-UHFFFAOYSA-N
XLogP2.81
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (CID 75464258) is 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is CC(C)COC(C)c1noc(Cn2cc(Br)cn2)n1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is RVFVTCASVKXTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-8(2)7-18-9(3)12-15-11(19-16-12)6-17-5-10(13)4-14-17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 329.20 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 75464258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).