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

C11H9F3N2O — CID 11085932

IUPAC2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C11H9F3N2O/c1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyHPOLFNWGWSKSHM-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.27
Rot. Bonds1

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

2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 11085932) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID11085932
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C11H9F3N2O/c1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyHPOLFNWGWSKSHM-UHFFFAOYSA-N
XLogP2.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 11085932) is 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CN1N=C(c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is HPOLFNWGWSKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 242.20 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 11085932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).