5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one

C12H12Cl2N2O3 — CID 71456937

IUPAC5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCO
InChIInChI=1S/C12H12Cl2N2O3/c13-8-3-9(14)5-11(4-8)19-7-10-6-12(18)16(15-10)1-2-17/h3-6,15,17H,1-2,7H2
InChIKeyQWXVLIIKLYMDID-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.05
Rot. Bonds5

About 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one

5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one (PubChem CID 71456937) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one
PubChem CID71456937
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCO
InChIInChI=1S/C12H12Cl2N2O3/c13-8-3-9(14)5-11(4-8)19-7-10-6-12(18)16(15-10)1-2-17/h3-6,15,17H,1-2,7H2
InChIKeyQWXVLIIKLYMDID-UHFFFAOYSA-N
XLogP2.05
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-((3,5-Dichlorophenoxy)methyl)-1,2-dihydro-3H-pyrazol-3-one
CID 45102767
5-[(4-Chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one
CID 46196578
5-[(3,5-dichlorophenoxy)methyl]-2-methyl-1H-pyrazol-3-one
CID 58453301
2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one
CID 71455142
5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one
CID 71456938
5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazole-2-carbaldehyde
CID 71458808
3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile
CID 71458809
5-[(3,5-Dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one
CID 58453354
5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one
CID 20570974
2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20570980
5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one
CID 20571000
2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
CID 20571016

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one (CID 71456937) is 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one is O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCO.
What is the InChIKey of 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one?
The InChIKey is QWXVLIIKLYMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-8-3-9(14)5-11(4-8)19-7-10-6-12(18)16(15-10)1-2-17/h3-6,15,17H,1-2,7H2.
What are the key properties of 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one?
5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one has a molecular weight of 303.14 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 71456937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).