3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one

C17H20F3N3OS — CID 58267573

IUPAC3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one
SMILESCC(C)CC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C17H20F3N3OS/c1-10(2)7-14(24)12-9-25-15(21-12)8-23-13-6-4-3-5-11(13)16(22-23)17(18,19)20/h9-10H,3-8H2,1-2H3
InChIKeyJRZYDIXAWVQATH-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.51
Rot. Bonds5

About 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one

3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one (PubChem CID 58267573) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one
PubChem CID58267573
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one
SMILESCC(C)CC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C17H20F3N3OS/c1-10(2)7-14(24)12-9-25-15(21-12)8-23-13-6-4-3-5-11(13)16(22-23)17(18,19)20/h9-10H,3-8H2,1-2H3
InChIKeyJRZYDIXAWVQATH-UHFFFAOYSA-N
XLogP4.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one (CID 58267573) is 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one is CC(C)CC(=O)c1csc(Cn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one?
The InChIKey is JRZYDIXAWVQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-10(2)7-14(24)12-9-25-15(21-12)8-23-13-6-4-3-5-11(13)16(22-23)17(18,19)20/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one?
3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one has a molecular weight of 371.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazol-4-yl]butan-1-one is sourced from PubChem (CID 58267573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).