4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one

C14H9F6N5OS — CID 136505399

IUPAC4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
SMILESCCn1cc(-c2cc(=O)[nH]c(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F6N5OS/c1-2-25-4-6(10(24-25)14(18,19)20)7-3-9(26)23-11(21-7)12-22-8(5-27-12)13(15,16)17/h3-5H,2H2,1H3,(H,21,23,26)
InChIKeyYYZBCJBHCYXKGQ-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.81
Rot. Bonds3

About 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one

4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one (PubChem CID 136505399) has the molecular formula C14H9F6N5OS and a molecular weight of 409.32 g/mol. Its IUPAC name is 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
PubChem CID136505399
Molecular FormulaC14H9F6N5OS
Molecular Weight409.32 g/mol
Exact Mass409.04
IUPAC Name4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
SMILESCCn1cc(-c2cc(=O)[nH]c(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F6N5OS/c1-2-25-4-6(10(24-25)14(18,19)20)7-3-9(26)23-11(21-7)12-22-8(5-27-12)13(15,16)17/h3-5H,2H2,1H3,(H,21,23,26)
InChIKeyYYZBCJBHCYXKGQ-UHFFFAOYSA-N
XLogP3.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one (CID 136505399) is 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one is CCn1cc(-c2cc(=O)[nH]c(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
The InChIKey is YYZBCJBHCYXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N5OS/c1-2-25-4-6(10(24-25)14(18,19)20)7-3-9(26)23-11(21-7)12-22-8(5-27-12)13(15,16)17/h3-5H,2H2,1H3,(H,21,23,26).
What are the key properties of 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one?
4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one has a molecular weight of 409.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136505399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).