2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H7Cl2F3N2O — CID 66020439

IUPAC2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H7Cl2F3N2O/c1-5-9(11(14,15)16)17-18(10(5)19)8-3-2-6(12)4-7(8)13/h2-4,17H,1H3
InChIKeyYXUHEZGMGXLWAS-UHFFFAOYSA-N
MW311.09 g/mol
LogP3.80
Rot. Bonds1

About 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020439) has the molecular formula C11H7Cl2F3N2O and a molecular weight of 311.09 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66020439
Molecular FormulaC11H7Cl2F3N2O
Molecular Weight311.09 g/mol
Exact Mass309.99
IUPAC Name2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H7Cl2F3N2O/c1-5-9(11(14,15)16)17-18(10(5)19)8-3-2-6(12)4-7(8)13/h2-4,17H,1H3
InChIKeyYXUHEZGMGXLWAS-UHFFFAOYSA-N
XLogP3.80
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66020439) is 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is YXUHEZGMGXLWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2O/c1-5-9(11(14,15)16)17-18(10(5)19)8-3-2-6(12)4-7(8)13/h2-4,17H,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 311.09 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).