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

C11H9F3N2O — CID 18922588

IUPAC2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1Cc1ccccc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGWIHVNFQHSNAPL-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.34
Rot. Bonds2

About 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one

2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 18922588) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID18922588
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1Cc1ccccc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyGWIHVNFQHSNAPL-UHFFFAOYSA-N
XLogP2.34
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-5-(trifluoromethyl)-4H-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 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 18922588) is 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1CC(C(F)(F)F)=NN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is GWIHVNFQHSNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 242.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 18922588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).