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

C18H14BrN5O3 — CID 20931737

IUPAC3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccco2)n1
InChIInChI=1S/C18H14BrN5O3/c1-11-15(10-24(22-11)13-6-4-12(19)5-7-13)16-21-18(27-23-16)17(25)20-9-14-3-2-8-26-14/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyXVBCZPBQYSJRMV-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.52
Rot. Bonds5

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

3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931737) has the molecular formula C18H14BrN5O3 and a molecular weight of 428.25 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931737
Molecular FormulaC18H14BrN5O3
Molecular Weight428.25 g/mol
Exact Mass427.03
IUPAC Name3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccco2)n1
InChIInChI=1S/C18H14BrN5O3/c1-11-15(10-24(22-11)13-6-4-12(19)5-7-13)16-21-18(27-23-16)17(25)20-9-14-3-2-8-26-14/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyXVBCZPBQYSJRMV-UHFFFAOYSA-N
XLogP3.52
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 20931737) is 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccco2)n1.
What is the InChIKey of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XVBCZPBQYSJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O3/c1-11-15(10-24(22-11)13-6-4-12(19)5-7-13)16-21-18(27-23-16)17(25)20-9-14-3-2-8-26-14/h2-8,10H,9H2,1H3,(H,20,25).
What are the key properties of 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 428.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).