2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole

C13H15F3N4S — CID 138053307

IUPAC2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole
SMILESCn1ccc(-c2nc(CN3CC(CC(F)(F)F)C3)cs2)n1
InChIInChI=1S/C13H15F3N4S/c1-19-3-2-11(18-19)12-17-10(8-21-12)7-20-5-9(6-20)4-13(14,15)16/h2-3,8-9H,4-7H2,1H3
InChIKeyJCZAUQFSSHLZHP-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.93
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole

2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole (PubChem CID 138053307) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole
PubChem CID138053307
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole
SMILESCn1ccc(-c2nc(CN3CC(CC(F)(F)F)C3)cs2)n1
InChIInChI=1S/C13H15F3N4S/c1-19-3-2-11(18-19)12-17-10(8-21-12)7-20-5-9(6-20)4-13(14,15)16/h2-3,8-9H,4-7H2,1H3
InChIKeyJCZAUQFSSHLZHP-UHFFFAOYSA-N
XLogP2.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole (CID 138053307) is 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole is Cn1ccc(-c2nc(CN3CC(CC(F)(F)F)C3)cs2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JCZAUQFSSHLZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-19-3-2-11(18-19)12-17-10(8-21-12)7-20-5-9(6-20)4-13(14,15)16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole?
2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 316.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-4-[[3-(2,2,2-trifluoroethyl)azetidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 138053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).