5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

C14H15F3N2O — CID 43114660

IUPAC5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)11-8-12(20)19(18-11)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyFZXCIYVCMONSOH-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.84
Rot. Bonds1

About 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 43114660) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID43114660
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)11-8-12(20)19(18-11)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyFZXCIYVCMONSOH-UHFFFAOYSA-N
XLogP3.84
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-aminophenyl)-5-tert-butyl-4H-pyrazol-3-one
CID 54923368
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43084361
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 158507762
5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 162161997
5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 14231228
5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 43348631
2-(3,4-difluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 83398209
5-tert-butyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
CID 43531795
4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide
CID 118888598
5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
CID 43381500
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 14231213
2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 79149899

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 43114660) is 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is FZXCIYVCMONSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-13(2,3)11-8-12(20)19(18-11)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 43114660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).