2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole

C8H9BrN4O — CID 135969132

IUPAC2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2cn[nH]c2)o1
InChIInChI=1S/C8H9BrN4O/c1-2-6(9)8-13-12-7(14-8)5-3-10-11-4-5/h3-4,6H,2H2,1H3,(H,10,11)
InChIKeyMPKPPSIRTSQFBO-UHFFFAOYSA-N
MW257.09 g/mol
LogP2.31
Rot. Bonds3

About 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole

2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole (PubChem CID 135969132) has the molecular formula C8H9BrN4O and a molecular weight of 257.09 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
PubChem CID135969132
Molecular FormulaC8H9BrN4O
Molecular Weight257.09 g/mol
Exact Mass256.00
IUPAC Name2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2cn[nH]c2)o1
InChIInChI=1S/C8H9BrN4O/c1-2-6(9)8-13-12-7(14-8)5-3-10-11-4-5/h3-4,6H,2H2,1H3,(H,10,11)
InChIKeyMPKPPSIRTSQFBO-UHFFFAOYSA-N
XLogP2.31
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503
ethyl 5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 136924736
2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
2-(1-bromopropyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
CID 104669994
2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 62856513
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 82829775

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole (CID 135969132) is 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2cn[nH]c2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is MPKPPSIRTSQFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O/c1-2-6(9)8-13-12-7(14-8)5-3-10-11-4-5/h3-4,6H,2H2,1H3,(H,10,11).
What are the key properties of 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 257.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 135969132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).