4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C14H9F3N4OS — CID 6324117

IUPAC4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2cn[nH]c2-c2cccs2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)11-6-9(19-13(22)20-11)4-3-8-7-18-21-12(8)10-2-1-5-23-10/h1-7H,(H,18,21)(H,19,20,22)/b4-3+
InChIKeyYVTWLEQWHXQROX-ONEGZZNKSA-N
MW338.31 g/mol
LogP3.41
Rot. Bonds3

About 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 6324117) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID6324117
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2cn[nH]c2-c2cccs2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)11-6-9(19-13(22)20-11)4-3-8-7-18-21-12(8)10-2-1-5-23-10/h1-7H,(H,18,21)(H,19,20,22)/b4-3+
InChIKeyYVTWLEQWHXQROX-ONEGZZNKSA-N
XLogP3.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 6324117) is 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2cn[nH]c2-c2cccs2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is YVTWLEQWHXQROX-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)11-6-9(19-13(22)20-11)4-3-8-7-18-21-12(8)10-2-1-5-23-10/h1-7H,(H,18,21)(H,19,20,22)/b4-3+.
What are the key properties of 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 338.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 6324117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).