2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H16BrN3OS — CID 106924347

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCCn1nc(C)c(Br)c1CSc1nc(C)c(C)o1
InChIInChI=1S/C12H16BrN3OS/c1-5-16-10(11(13)8(3)15-16)6-18-12-14-7(2)9(4)17-12/h5-6H2,1-4H3
InChIKeyLZQUKZRZLKBWKM-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.87
Rot. Bonds4

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 106924347) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID106924347
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCCn1nc(C)c(Br)c1CSc1nc(C)c(C)o1
InChIInChI=1S/C12H16BrN3OS/c1-5-16-10(11(13)8(3)15-16)6-18-12-14-7(2)9(4)17-12/h5-6H2,1-4H3
InChIKeyLZQUKZRZLKBWKM-UHFFFAOYSA-N
XLogP3.87
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-1,3-oxazole
CID 106924322
4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
CID 107754288
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine
CID 66354757
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921043
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083573
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
CID 104998317
4-bromo-5-[(3,5-dibromopyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
CID 114692746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 106924347) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is CCn1nc(C)c(Br)c1CSc1nc(C)c(C)o1.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is LZQUKZRZLKBWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-5-16-10(11(13)8(3)15-16)6-18-12-14-7(2)9(4)17-12/h5-6H2,1-4H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 330.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106924347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).