CAS 1481-02-3|1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one|4,5-Dihydro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one|2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one|2,4-Dihydro-2-methyl-5...

General Information

Structure

Molecular Formula

C₅H₅F₃N₂O

Molecular Mass

166.1012096

Exact Mass

166.03539745

Charge

InChI

InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3

InChIKey

SYHYFYSGUQRNRS-UHFFFAOYSA-N

Canonic Smiles

CN1N=C(CC1=O)C(F)(F)F

Isomeric Smiles

N1=C(C(F)(F)F)CC(=O)N1C

Calculated Properties

JChem

Acid pKa

6.2608395

H Acceptors

H Donor

LogD (pH = 5.5)

0.93165755

LogD (pH = 7.4)

-0.1646226

Log P

1.0010709

Molar Refractivity

30.7251

Polarizability

10.941299

Polar Surface Area

32.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one

Synonyms

4,5-Dihydro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one1-Methyl-3-(trifluoromethyl)-2-pyrazolin-5-one2,4-Dihydro-2-methyl-5-(trifluoromethyl)-3H-pyrazol-3-one 97%1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one2,4-Dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one1-甲基-3-三氟甲基-2-吡唑烷酮

IUPAC Traditional name

2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID