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

C16H23BrN6O3 — CID 17083026

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCN3CCOCC3)n2)c(C)c1Br
InChIInChI=1S/C16H23BrN6O3/c1-11-14(17)12(2)23(20-11)10-13-19-16(26-21-13)15(24)18-4-3-5-22-6-8-25-9-7-22/h3-10H2,1-2H3,(H,18,24)
InChIKeyJFFNDFXSPPZFNQ-UHFFFAOYSA-N
MW427.30 g/mol
LogP1.15
Rot. Bonds7

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083026) has the molecular formula C16H23BrN6O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083026
Molecular FormulaC16H23BrN6O3
Molecular Weight427.30 g/mol
Exact Mass426.10
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NCCCN3CCOCC3)n2)c(C)c1Br
InChIInChI=1S/C16H23BrN6O3/c1-11-14(17)12(2)23(20-11)10-13-19-16(26-21-13)15(24)18-4-3-5-22-6-8-25-9-7-22/h3-10H2,1-2H3,(H,18,24)
InChIKeyJFFNDFXSPPZFNQ-UHFFFAOYSA-N
XLogP1.15
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-diethylazanium
CID 7353069
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-(3-morpholin-4-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303250
3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 53130507
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19525666
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
N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 46393489
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297983
4-chloro-1,5-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazole-3-carboxamide
CID 19266741
N-cyclopropyl-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082850
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869
N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085210

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083026) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCCN3CCOCC3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JFFNDFXSPPZFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O3/c1-11-14(17)12(2)23(20-11)10-13-19-16(26-21-13)15(24)18-4-3-5-22-6-8-25-9-7-22/h3-10H2,1-2H3,(H,18,24).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).