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

C5H5F3N2O — CID 91585503

IUPAC5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(F)(F)F)[nH]1
InChIInChI=1S/C5H5F3N2O/c1-3-2-4(11)10(9-3)5(6,7)8/h2,9H,1H3
InChIKeyRAJWHHNAYWIPKH-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.96
Rot. Bonds

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

5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91585503) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91585503
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(F)(F)F)[nH]1
InChIInChI=1S/C5H5F3N2O/c1-3-2-4(11)10(9-3)5(6,7)8/h2,9H,1H3
InChIKeyRAJWHHNAYWIPKH-UHFFFAOYSA-N
XLogP0.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (CID 91585503) is 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is Cc1cc(=O)n(C(F)(F)F)[nH]1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RAJWHHNAYWIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c1-3-2-4(11)10(9-3)5(6,7)8/h2,9H,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 166.10 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91585503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).