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

C17H18BrN5O3 — CID 5301156

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)c1
InChIInChI=1S/C17H18BrN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(24)19-8-12-5-4-6-13(7-12)25-3/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyQDSICFRGPRDYFS-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.63
Rot. Bonds6

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5301156) 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-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5301156
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)c1
InChIInChI=1S/C17H18BrN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(24)19-8-12-5-4-6-13(7-12)25-3/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyQDSICFRGPRDYFS-UHFFFAOYSA-N
XLogP2.63
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5301156) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1cccc(CNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)c1.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QDSICFRGPRDYFS-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(24)19-8-12-5-4-6-13(7-12)25-3/h4-7H,8-9H2,1-3H3,(H,19,24).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 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-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5301156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).