1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone

C13H17N3OS — CID 83091593

IUPAC1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C13H17N3OS/c1-8(17)10-7-18-12(14-10)9-6-16(5)15-11(9)13(2,3)4/h6-7H,1-5H3
InChIKeyFCGMQUXICJHZTK-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.04
Rot. Bonds2

About 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone

1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 83091593) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID83091593
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C13H17N3OS/c1-8(17)10-7-18-12(14-10)9-6-16(5)15-11(9)13(2,3)4/h6-7H,1-5H3
InChIKeyFCGMQUXICJHZTK-UHFFFAOYSA-N
XLogP3.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone (CID 83091593) is 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1.
What is the InChIKey of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is FCGMQUXICJHZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(17)10-7-18-12(14-10)9-6-16(5)15-11(9)13(2,3)4/h6-7H,1-5H3.
What are the key properties of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone?
1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 263.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 83091593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).