1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C13H14F3N3OS — CID 106784898

IUPAC1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-7-9(8(2)19(3)18-7)4-5-10(20)11-6-17-12(21-11)13(14,15)16/h6H,4-5H2,1-3H3
InChIKeyFFALXROLTQFMBU-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 106784898) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID106784898
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-7-9(8(2)19(3)18-7)4-5-10(20)11-6-17-12(21-11)13(14,15)16/h6H,4-5H2,1-3H3
InChIKeyFFALXROLTQFMBU-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 106784898) is 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is FFALXROLTQFMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7-9(8(2)19(3)18-7)4-5-10(20)11-6-17-12(21-11)13(14,15)16/h6H,4-5H2,1-3H3.
What are the key properties of 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 317.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 106784898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).