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

C12H17BrN4O — CID 71864005

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C12H17BrN4O/c1-7-10(13)8(2)17(16-7)6-9-14-15-11(18-9)12(3,4)5/h6H2,1-5H3
InChIKeyYNZIQQVDNYEMPD-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.99
Rot. Bonds2

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

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 71864005) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole
PubChem CID71864005
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C12H17BrN4O/c1-7-10(13)8(2)17(16-7)6-9-14-15-11(18-9)12(3,4)5/h6H2,1-5H3
InChIKeyYNZIQQVDNYEMPD-UHFFFAOYSA-N
XLogP2.99
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2820727
2-[[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 19552388
2-[2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 19552536
2-[1-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 19552649
Methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19552652
2-[1-[4-Bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 19554619
Methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19554621
2-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
CID 153316746
1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)ethanone
CID 1509849
4-bromo-1-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3,5-dimethyl-1H-pyrazole
CID 15943593
2-[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)ethyl]-5-methyl-1,3,4-oxadiazole
CID 19550478
2-[1-(4-Bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole
CID 19552720

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole (CID 71864005) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole is Cc1nn(Cc2nnc(C(C)(C)C)o2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is YNZIQQVDNYEMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-7-10(13)8(2)17(16-7)6-9-14-15-11(18-9)12(3,4)5/h6H2,1-5H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 313.20 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 71864005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).