3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C13H13BrFN3O — CID 82810491

IUPAC3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCNC1
InChIInChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3
InChIKeyDNHSOCMBFUDBCW-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.89
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 82810491) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID82810491
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCNC1
InChIInChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3
InChIKeyDNHSOCMBFUDBCW-UHFFFAOYSA-N
XLogP2.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 115565653
3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106950718
3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63144733
3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 107280145
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine
CID 83211082
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743319
3-(3-chloro-4-fluorophenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983391
4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889000
3-(4-methylphenyl)-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63123728
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
3-(2-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63145179
3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 82788334

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 82810491) is 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3ccc(F)c(Br)c3)no2)CCNC1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is DNHSOCMBFUDBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 326.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 82810491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).