3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide

C18H20BrN5O2 — CID 20931746

IUPAC3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCCC(C)C)n1
InChIInChI=1S/C18H20BrN5O2/c1-11(2)8-9-20-17(25)18-21-16(23-26-18)15-10-24(22-12(15)3)14-6-4-13(19)5-7-14/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
InChIKeyURIUMLJNPXJEOV-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.77
Rot. Bonds6

About 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide

3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931746) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931746
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCCC(C)C)n1
InChIInChI=1S/C18H20BrN5O2/c1-11(2)8-9-20-17(25)18-21-16(23-26-18)15-10-24(22-12(15)3)14-6-4-13(19)5-7-14/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
InChIKeyURIUMLJNPXJEOV-UHFFFAOYSA-N
XLogP3.77
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide (CID 20931746) is 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCCC(C)C)n1.
What is the InChIKey of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is URIUMLJNPXJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-11(2)8-9-20-17(25)18-21-16(23-26-18)15-10-24(22-12(15)3)14-6-4-13(19)5-7-14/h4-7,10-11H,8-9H2,1-3H3,(H,20,25).
What are the key properties of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).