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

C12H17BrN4O — CID 75420297

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2nc(CC(C)C)no2)c(C)c1Br
InChIInChI=1S/C12H17BrN4O/c1-7(2)5-10-14-11(18-16-10)6-17-9(4)12(13)8(3)15-17/h7H,5-6H2,1-4H3
InChIKeyBDZRGWICOKTPKR-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.89
Rot. Bonds4

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 75420297) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID75420297
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCc1nn(Cc2nc(CC(C)C)no2)c(C)c1Br
InChIInChI=1S/C12H17BrN4O/c1-7(2)5-10-14-11(18-16-10)6-17-9(4)12(13)8(3)15-17/h7H,5-6H2,1-4H3
InChIKeyBDZRGWICOKTPKR-UHFFFAOYSA-N
XLogP2.89
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 55038851
ethyl 5-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylate
CID 103105148
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565443
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
CID 153316746
N-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 55072648
N-[[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 43648009
5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 86952046
5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
CID 62056331
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293
[5-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]methanol
CID 114286892
methyl 2-[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]propanoate
CID 75386587
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]acetic acid
CID 64618289

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 75420297) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is Cc1nn(Cc2nc(CC(C)C)no2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is BDZRGWICOKTPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-7(2)5-10-14-11(18-16-10)6-17-9(4)12(13)8(3)15-17/h7H,5-6H2,1-4H3.
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 313.20 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 75420297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).