2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C8H11F3N2O — CID 66021265

IUPAC2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-5(2)4-13-7(14)3-6(12-13)8(9,10)11/h3,5,12H,4H2,1-2H3
InChIKeyMBPZOBAFZDYWQY-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.85
Rot. Bonds2

About 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66021265) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66021265
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-5(2)4-13-7(14)3-6(12-13)8(9,10)11/h3,5,12H,4H2,1-2H3
InChIKeyMBPZOBAFZDYWQY-UHFFFAOYSA-N
XLogP1.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 1238616
1-Ethyl-5-hydroxy-3-(trifluoromethyl)pyrazole
CID 15144915
1-Ethyl-5-(trifluoromethyl)-1H-pyrazol-3-ol
CID 9989832
1-(Propan-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-ol
CID 9990199
1-butyl-5-(trifluoromethyl)-1H-pyrazol-3-ol
CID 9990615
2-propyl-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10058449
1H-Pyrazol-5-ol, 1-(1,1-dimethylethyl)-3-(trifluoromethyl)-
CID 10013270
2-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15144916
1-isopropyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 15144917
1-Butyl-3-(trifluoromethyl)-1h-pyrazol-5-ol
CID 15144918
5-hydroxy-4-methyl-1-iso-propyl-3-trifluoromethyl-1H-pyrazole
CID 23075675
1-ethyl-5-hydroxy-4-methyl-3-trifluoromethyl-1H-pyrazole
CID 23075682

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66021265) is 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is CC(C)Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MBPZOBAFZDYWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-5(2)4-13-7(14)3-6(12-13)8(9,10)11/h3,5,12H,4H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66021265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).