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

C13H13F3N2O — CID 22769266

IUPAC4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2ccc(C(F)(F)F)cc2)c(=O)c1C
InChIInChI=1S/C13H13F3N2O/c1-8-9(2)17-18(12(8)19)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyPWIIEJJJYSUFKD-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.86
Rot. Bonds2

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

4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 22769266) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID22769266
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2ccc(C(F)(F)F)cc2)c(=O)c1C
InChIInChI=1S/C13H13F3N2O/c1-8-9(2)17-18(12(8)19)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyPWIIEJJJYSUFKD-UHFFFAOYSA-N
XLogP2.86
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
5-Methyl-2-(3-phenylpropyl)-2,3-dihydro-1H-pyrazol-3-one
CID 3715236
3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile
CID 2054802
1-methyl-3-phenyl-1H-pyrazol-5-ol
CID 2763504
4-amino-2-methyl-3-phenyl-1H-pyrazol-5-one
CID 10176462
4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-one
CID 17389921
2-benzyl-4,5,6,7-tetrahydro-2H-indazol-3-ol
CID 24215064
6-Methyl-1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-2-one
CID 127048642
6-Methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-2-one
CID 177657266
6-Methyl-4-(pentylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 177660289
4-(Cyclopentylamino)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 177660293
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 22769266) is 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is Cc1[nH]n(Cc2ccc(C(F)(F)F)cc2)c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is PWIIEJJJYSUFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-8-9(2)17-18(12(8)19)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,17H,7H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 270.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 22769266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).