1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

C14H19BrN4O2S — CID 2820727

IUPAC1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1nn(Cc2nnc(SCC(=O)C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C14H19BrN4O2S/c1-8-12(15)9(2)19(18-8)6-11-16-17-13(21-11)22-7-10(20)14(3,4)5/h6-7H2,1-5H3
InChIKeyQKOXDOQTKLQXIO-UHFFFAOYSA-N
MW387.30 g/mol
LogP3.40
Rot. Bonds5

About 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 2820727) has the molecular formula C14H19BrN4O2S and a molecular weight of 387.30 g/mol. Its IUPAC name is 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID2820727
Molecular FormulaC14H19BrN4O2S
Molecular Weight387.30 g/mol
Exact Mass386.04
IUPAC Name1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1nn(Cc2nnc(SCC(=O)C(C)(C)C)o2)c(C)c1Br
InChIInChI=1S/C14H19BrN4O2S/c1-8-12(15)9(2)19(18-8)6-11-16-17-13(21-11)22-7-10(20)14(3,4)5/h6-7H2,1-5H3
InChIKeyQKOXDOQTKLQXIO-UHFFFAOYSA-N
XLogP3.40
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 71864005
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CID 2820737
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CID 62129595
CID 62129595
CID 62129761
CID 62129761
CID 65862557
CID 65862557
CID 65870991
CID 65870991
CID 102629843
CID 102629843
CID 113718204
CID 113718204
CID 113718257
CID 113718257

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 2820727) is 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is Cc1nn(Cc2nnc(SCC(=O)C(C)(C)C)o2)c(C)c1Br.
What is the InChIKey of 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is QKOXDOQTKLQXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2S/c1-8-12(15)9(2)19(18-8)6-11-16-17-13(21-11)22-7-10(20)14(3,4)5/h6-7H2,1-5H3.
What are the key properties of 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 387.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2820727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).