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

C17H18BrN5O2 — CID 5297983

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NC(C)c3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C17H18BrN5O2/c1-10(13-7-5-4-6-8-13)19-16(24)17-20-14(22-25-17)9-23-12(3)15(18)11(2)21-23/h4-8,10H,9H2,1-3H3,(H,19,24)
InChIKeyYNOQSZNDDNNOQS-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.18
Rot. Bonds5

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297983) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297983
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(Cc2noc(C(=O)NC(C)c3ccccc3)n2)c(C)c1Br
InChIInChI=1S/C17H18BrN5O2/c1-10(13-7-5-4-6-8-13)19-16(24)17-20-14(22-25-17)9-23-12(3)15(18)11(2)21-23/h4-8,10H,9H2,1-3H3,(H,19,24)
InChIKeyYNOQSZNDDNNOQS-UHFFFAOYSA-N
XLogP3.18
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082816
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082886
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085079
3-[(4-chloropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082957
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
3-(2-anilino-2-oxoethyl)-N-[(1S)-1-phenylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 39335824
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085127
3-[(2-acetamidophenoxy)methyl]-N-[(1S)-1-phenylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 45494912
3-[(2-acetamidophenoxy)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 75117853
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-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082817

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5297983) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NC(C)c3ccccc3)n2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YNOQSZNDDNNOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-10(13-7-5-4-6-8-13)19-16(24)17-20-14(22-25-17)9-23-12(3)15(18)11(2)21-23/h4-8,10H,9H2,1-3H3,(H,19,24).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 404.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).