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

C18H18BrClN6O3 — CID 17085079

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)n2)c(C)c1Br
InChIInChI=1S/C18H18BrClN6O3/c1-10-15(19)11(2)26(24-10)9-14-23-18(29-25-14)17(28)22-8-7-21-16(27)12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyHFICLLFGWWPYGH-UHFFFAOYSA-N
MW481.74 g/mol
LogP2.51
Rot. Bonds7

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085079) has the molecular formula C18H18BrClN6O3 and a molecular weight of 481.74 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17085079
Molecular FormulaC18H18BrClN6O3
Molecular Weight481.74 g/mol
Exact Mass480.03
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)n2)c(C)c1Br
InChIInChI=1S/C18H18BrClN6O3/c1-10-15(19)11(2)26(24-10)9-14-23-18(29-25-14)17(28)22-8-7-21-16(27)12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyHFICLLFGWWPYGH-UHFFFAOYSA-N
XLogP2.51
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.74
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085082
N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084725
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium
CID 7353069
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085114
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765691
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084890
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083026
N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085281
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084907
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085079) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HFICLLFGWWPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN6O3/c1-10-15(19)11(2)26(24-10)9-14-23-18(29-25-14)17(28)22-8-7-21-16(27)12-3-5-13(20)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 481.74 g/mol, XLogP of 2.51, 7 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-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).