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

C14H15F3N2O — CID 20570966

IUPAC5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(C)c2)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-8-6-11(4-5-12(8)14(15,16)17)10(3)19-13(20)7-9(2)18-19/h4-7,10,18H,1-3H3
InChIKeyCKAKRFILXOMXFS-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.42
Rot. Bonds2

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

5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one (PubChem CID 20570966) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
PubChem CID20570966
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(C)c2)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-8-6-11(4-5-12(8)14(15,16)17)10(3)19-13(20)7-9(2)18-19/h4-7,10,18H,1-3H3
InChIKeyCKAKRFILXOMXFS-UHFFFAOYSA-N
XLogP3.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one (CID 20570966) is 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one is Cc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(C)c2)[nH]1.
What is the InChIKey of 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
The InChIKey is CKAKRFILXOMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-8-6-11(4-5-12(8)14(15,16)17)10(3)19-13(20)7-9(2)18-19/h4-7,10,18H,1-3H3.
What are the key properties of 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one?
5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20570966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).