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

C9H7F3N4O — CID 79822645

IUPAC4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2ccncn2)c1=O
InChIInChI=1S/C9H7F3N4O/c1-5-7(9(10,11)12)15-16(8(5)17)6-2-3-13-4-14-6/h2-4,15H,1H3
InChIKeyMLQCFRXHUQLRTK-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.28
Rot. Bonds1

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

4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 79822645) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID79822645
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2ccncn2)c1=O
InChIInChI=1S/C9H7F3N4O/c1-5-7(9(10,11)12)15-16(8(5)17)6-2-3-13-4-14-6/h2-4,15H,1H3
InChIKeyMLQCFRXHUQLRTK-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 79822645) is 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(-c2ccncn2)c1=O.
What is the InChIKey of 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MLQCFRXHUQLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c1-5-7(9(10,11)12)15-16(8(5)17)6-2-3-13-4-14-6/h2-4,15H,1H3.
What are the key properties of 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 244.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrimidin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 79822645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).