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

C20H16BrN5O2 — CID 20931756

IUPACN-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16BrN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyPRZHWZPHQXUUQR-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.92
Rot. Bonds5

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

N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931756) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931756
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC NameN-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16BrN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyPRZHWZPHQXUUQR-UHFFFAOYSA-N
XLogP3.92
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931746
N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931806
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931843
3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931812
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931834
[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 20931744
N-cyclopentyl-3-(3-methyl-1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 20931695
N-(1-benzylpiperidin-4-yl)-3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931840
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931833
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931848
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-cyclopentyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931773

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 20931756) is N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PRZHWZPHQXUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-13-17(12-26(24-13)16-9-7-15(21)8-10-16)18-23-20(28-25-18)19(27)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 438.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).