5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C15H13F3N4O — CID 59707171

IUPAC5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3cccc(C(F)(F)F)c3)c2=O)n[nH]1
InChIInChI=1S/C15H13F3N4O/c1-8-6-12(20-19-8)13-9(2)21-22(14(13)23)11-5-3-4-10(7-11)15(16,17)18/h3-7,21H,1-2H3,(H,19,20)
InChIKeyVGLDOTXJOANQGZ-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.19
Rot. Bonds2

About 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 59707171) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID59707171
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3cccc(C(F)(F)F)c3)c2=O)n[nH]1
InChIInChI=1S/C15H13F3N4O/c1-8-6-12(20-19-8)13-9(2)21-22(14(13)23)11-5-3-4-10(7-11)15(16,17)18/h3-7,21H,1-2H3,(H,19,20)
InChIKeyVGLDOTXJOANQGZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
CID 59707174
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1H-thieno[3,2-c]pyrazol-3-one
CID 10424092
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
CID 135484044
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 59707171) is 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1cc(-c2c(C)[nH]n(-c3cccc(C(F)(F)F)c3)c2=O)n[nH]1.
What is the InChIKey of 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is VGLDOTXJOANQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-8-6-12(20-19-8)13-9(2)21-22(14(13)23)11-5-3-4-10(7-11)15(16,17)18/h3-7,21H,1-2H3,(H,19,20).
What are the key properties of 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 322.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 59707171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).