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

C9H11BrN4O — CID 55137788

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C9H11BrN4O/c1-6(2)9-12-8(13-15-9)5-14-4-7(10)3-11-14/h3-4,6H,5H2,1-2H3
InChIKeyNFVKETQEGHQBEE-UHFFFAOYSA-N
MW271.12 g/mol
LogP2.20
Rot. Bonds3

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

3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 55137788) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID55137788
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C9H11BrN4O/c1-6(2)9-12-8(13-15-9)5-14-4-7(10)3-11-14/h3-4,6H,5H2,1-2H3
InChIKeyNFVKETQEGHQBEE-UHFFFAOYSA-N
XLogP2.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 55137788) is 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is NFVKETQEGHQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-6(2)9-12-8(13-15-9)5-14-4-7(10)3-11-14/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 271.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 55137788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).