2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H8ClF3N2O — CID 66022758

IUPAC2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O/c12-8-3-1-7(2-4-8)6-17-10(18)5-9(16-17)11(13,14)15/h1-5,16H,6H2
InChIKeyJHFQPDCCDGJOFI-UHFFFAOYSA-N
MW276.65 g/mol
LogP2.90
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66022758) has the molecular formula C11H8ClF3N2O and a molecular weight of 276.65 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66022758
Molecular FormulaC11H8ClF3N2O
Molecular Weight276.65 g/mol
Exact Mass276.03
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N2O/c12-8-3-1-7(2-4-8)6-17-10(18)5-9(16-17)11(13,14)15/h1-5,16H,6H2
InChIKeyJHFQPDCCDGJOFI-UHFFFAOYSA-N
XLogP2.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chlorophenyl)methyl]-5-(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 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66022758) is 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is JHFQPDCCDGJOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O/c12-8-3-1-7(2-4-8)6-17-10(18)5-9(16-17)11(13,14)15/h1-5,16H,6H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 276.65 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).