2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one

C11H8ClF3N2O — CID 174420975

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one
SMILESCc1c[nH]n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H8ClF3N2O/c1-6-5-16-17(10(6)18)7-2-3-9(12)8(4-7)11(13,14)15/h2-5,16H,1H3
InChIKeyFOONRACSHRGAGD-UHFFFAOYSA-N
MW276.65 g/mol
LogP3.15
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one

2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one (PubChem CID 174420975) has the molecular formula C11H8ClF3N2O and a molecular weight of 276.65 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one
PubChem CID174420975
Molecular FormulaC11H8ClF3N2O
Molecular Weight276.65 g/mol
Exact Mass276.03
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one
SMILESCc1c[nH]n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H8ClF3N2O/c1-6-5-16-17(10(6)18)7-2-3-9(12)8(4-7)11(13,14)15/h2-5,16H,1H3
InChIKeyFOONRACSHRGAGD-UHFFFAOYSA-N
XLogP3.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one (CID 174420975) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one is Cc1c[nH]n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one?
The InChIKey is FOONRACSHRGAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O/c1-6-5-16-17(10(6)18)7-2-3-9(12)8(4-7)11(13,14)15/h2-5,16H,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one has a molecular weight of 276.65 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 174420975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).