3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one

C11H8F6N4O2 — CID 103596190

IUPAC3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)c(CO)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C11H8F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2,4,22H,3H2,1H3
InChIKeyAUYOHPJMLOGHTB-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.50
Rot. Bonds2

About 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one

3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 103596190) has the molecular formula C11H8F6N4O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID103596190
Molecular FormulaC11H8F6N4O2
Molecular Weight342.20 g/mol
Exact Mass342.06
IUPAC Name3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)c(CO)c1-n1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C11H8F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2,4,22H,3H2,1H3
InChIKeyAUYOHPJMLOGHTB-UHFFFAOYSA-N
XLogP1.50
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one (CID 103596190) is 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one is Cn1nc(C(F)(F)F)c(CO)c1-n1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AUYOHPJMLOGHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4O2/c1-20-9(5(3-22)8(19-20)11(15,16)17)21-4-18-6(2-7(21)23)10(12,13)14/h2,4,22H,3H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 342.20 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 103596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).