2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone

C14H19BrN4OS — CID 105109471

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H19BrN4OS/c1-6-19-9(11(15)8(2)17-19)7-10(20)12-13(14(3,4)5)16-18-21-12/h6-7H2,1-5H3
InChIKeyJTGUFSXFKZBNKA-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone (PubChem CID 105109471) has the molecular formula C14H19BrN4OS and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
PubChem CID105109471
Molecular FormulaC14H19BrN4OS
Molecular Weight371.30 g/mol
Exact Mass370.05
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H19BrN4OS/c1-6-19-9(11(15)8(2)17-19)7-10(20)12-13(14(3,4)5)16-18-21-12/h6-7H2,1-5H3
InChIKeyJTGUFSXFKZBNKA-UHFFFAOYSA-N
XLogP3.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105111680
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114980136
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105111157
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114980278
1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
1-(4-tert-butylthiadiazol-5-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 105109961
2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105121285

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone (CID 105109471) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The InChIKey is JTGUFSXFKZBNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4OS/c1-6-19-9(11(15)8(2)17-19)7-10(20)12-13(14(3,4)5)16-18-21-12/h6-7H2,1-5H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone has a molecular weight of 371.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 105109471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).