2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H9F3N4O — CID 79822557

IUPAC2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=O)nc(C)n1
InChIInChI=1S/C10H9F3N4O/c1-5-3-8(15-6(2)14-5)17-9(18)4-7(16-17)10(11,12)13/h3-4,16H,1-2H3
InChIKeyMSJTUBWQSBGTGB-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.59
Rot. Bonds1

About 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 79822557) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID79822557
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=O)nc(C)n1
InChIInChI=1S/C10H9F3N4O/c1-5-3-8(15-6(2)14-5)17-9(18)4-7(16-17)10(11,12)13/h3-4,16H,1-2H3
InChIKeyMSJTUBWQSBGTGB-UHFFFAOYSA-N
XLogP1.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2-amino-6-methylpyrimidin-4-yl)acetohydrazide
CID 828068
N'-(2-amino-6-methylpyrimidin-4-yl)-N,N'-dimethylacetohydrazide
CID 911008
2-(4,6-Dimethylpyrimidin-2-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 12771908
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-(6-methyl-2-((1-methylethyl)thio)-4-pyrimidinyl)-
CID 3074010
1,1-Dimethyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 123992820
3-amino-2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-1H-pyrazol-5-one
CID 132207669
2-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-3-methyl-1H-pyrazol-5-one
CID 132207737
2-[6-(dimethylamino)pyrimidin-4-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 139331657
N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)acetohydrazide
CID 140101069
N'-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-N'-(2,2-dimethylpropyl)-2,2-dimethylpropanehydrazide
CID 140101173
[[2-Cyano-6-(trifluoromethyl)pyrimidin-4-yl]-(2,2-dimethylpropyl)amino]urea
CID 140101203
[2-Propyl-6-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 154101074

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 79822557) is 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1cc(-n2[nH]c(C(F)(F)F)cc2=O)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MSJTUBWQSBGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-5-3-8(15-6(2)14-5)17-9(18)4-7(16-17)10(11,12)13/h3-4,16H,1-2H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 79822557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).