2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide

C12H13F3N4OS — CID 135323372

IUPAC2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide
SMILESCC(C)c1cnn(-c2ncc(CNC(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C12H13F3N4OS/c1-7(2)8-3-18-19(6-8)11-17-5-9(21-11)4-16-10(20)12(13,14)15/h3,5-7H,4H2,1-2H3,(H,16,20)
InChIKeyIBTXTILAKYOTQH-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.63
Rot. Bonds4

About 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide

2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide (PubChem CID 135323372) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide
PubChem CID135323372
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide
SMILESCC(C)c1cnn(-c2ncc(CNC(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C12H13F3N4OS/c1-7(2)8-3-18-19(6-8)11-17-5-9(21-11)4-16-10(20)12(13,14)15/h3,5-7H,4H2,1-2H3,(H,16,20)
InChIKeyIBTXTILAKYOTQH-UHFFFAOYSA-N
XLogP2.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide (CID 135323372) is 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide is CC(C)c1cnn(-c2ncc(CNC(=O)C(F)(F)F)s2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide?
The InChIKey is IBTXTILAKYOTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-7(2)8-3-18-19(6-8)11-17-5-9(21-11)4-16-10(20)12(13,14)15/h3,5-7H,4H2,1-2H3,(H,16,20).
What are the key properties of 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide has a molecular weight of 318.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[2-(4-propan-2-ylpyrazol-1-yl)-1,3-thiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 135323372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).