2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H7F3N4OS — CID 16751921

IUPAC2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCSc1ccnc(-n2[nH]c(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C9H7F3N4OS/c1-18-6-2-3-13-8(14-6)16-7(17)4-5(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyKWWAMGIJTYRUKA-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 16751921) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID16751921
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCSc1ccnc(-n2[nH]c(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C9H7F3N4OS/c1-18-6-2-3-13-8(14-6)16-7(17)4-5(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyKWWAMGIJTYRUKA-UHFFFAOYSA-N
XLogP1.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 16751921) is 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is CSc1ccnc(-n2[nH]c(C(F)(F)F)cc2=O)n1.
What is the InChIKey of 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is KWWAMGIJTYRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c1-18-6-2-3-13-8(14-6)16-7(17)4-5(15-16)9(10,11)12/h2-4,15H,1H3.
What are the key properties of 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 276.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpyrimidin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 16751921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).