2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C8H11F3N2O — CID 10013270

IUPAC2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-7(2,3)13-6(14)4-5(12-13)8(9,10)11/h4,12H,1-3H3
InChIKeyUYGXIUVQGMFJNI-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.95
Rot. Bonds

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

2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10013270) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10013270
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-7(2,3)13-6(14)4-5(12-13)8(9,10)11/h4,12H,1-3H3
InChIKeyUYGXIUVQGMFJNI-UHFFFAOYSA-N
XLogP1.95
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-methyl-1H-pyrazol-5-ol
CID 18756431
1-Ethyl-5-hydroxy-3-(trifluoromethyl)pyrazole
CID 15144915
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
2-tert-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021262
5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
CID 91585503
2-(2-amino-2-methylpropyl)-5-(difluoromethyl)-1H-pyrazol-3-one
CID 177907159
2-acetyl-3-(difluoromethyl)-1H-pyrazol-5-one
CID 177970576
2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66020679
5-(difluoromethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 66020858
1-tert-butyl-3-(difluoromethyl)-1H-pyrazol-5-ol
CID 66021064

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10013270) is 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CC(C)(C)n1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is UYGXIUVQGMFJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-7(2,3)13-6(14)4-5(12-13)8(9,10)11/h4,12H,1-3H3.
What are the key properties of 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10013270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).