5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one

C11H7Cl2F3N2O — CID 18929410

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1=O
InChIInChI=1S/C11H7Cl2F3N2O/c1-18-9(19)4-8(17-18)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4,17H,1H3
InChIKeyYPBWPHAUVKLVOG-UHFFFAOYSA-N
MW311.09 g/mol
LogP3.71
Rot. Bonds1

About 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 18929410) has the molecular formula C11H7Cl2F3N2O and a molecular weight of 311.09 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one
PubChem CID18929410
Molecular FormulaC11H7Cl2F3N2O
Molecular Weight311.09 g/mol
Exact Mass309.99
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1=O
InChIInChI=1S/C11H7Cl2F3N2O/c1-18-9(19)4-8(17-18)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4,17H,1H3
InChIKeyYPBWPHAUVKLVOG-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one (CID 18929410) is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1=O.
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is YPBWPHAUVKLVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2O/c1-18-9(19)4-8(17-18)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4,17H,1H3.
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one?
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 311.09 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 18929410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).