3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide

C17H18BrN5O3 — CID 5297985

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCC(O)c3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C17H18BrN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(25)19-8-13(24)12-6-4-3-5-7-12/h3-7,13,24H,8-9H2,1-2H3,(H,19,25)
InChIKeyWDJYXZZOMQIAGE-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.16
Rot. Bonds6

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297985) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297985
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCC(O)c3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C17H18BrN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(25)19-8-13(24)12-6-4-3-5-7-12/h3-7,13,24H,8-9H2,1-2H3,(H,19,25)
InChIKeyWDJYXZZOMQIAGE-UHFFFAOYSA-N
XLogP2.16
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5297985) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCC(O)c3ccccc3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WDJYXZZOMQIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(25)19-8-13(24)12-6-4-3-5-7-12/h3-7,13,24H,8-9H2,1-2H3,(H,19,25).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxy-2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).