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

C13H14Cl2N2O3 — CID 71456938

IUPAC5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCCO
InChIInChI=1S/C13H14Cl2N2O3/c14-9-4-10(15)6-12(5-9)20-8-11-7-13(19)17(16-11)2-1-3-18/h4-7,16,18H,1-3,8H2
InChIKeySSMNLMGELHXQAV-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.44
Rot. Bonds6

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

5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one (PubChem CID 71456938) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one
PubChem CID71456938
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one
SMILESO=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCCO
InChIInChI=1S/C13H14Cl2N2O3/c14-9-4-10(15)6-12(5-9)20-8-11-7-13(19)17(16-11)2-1-3-18/h4-7,16,18H,1-3,8H2
InChIKeySSMNLMGELHXQAV-UHFFFAOYSA-N
XLogP2.44
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.44
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-[(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]-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-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 71456937
5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one
CID 20570974
2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
CID 20571016
2-[2-(3,4-dichlorophenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20571018
2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one
CID 20571026
2-[2-(3-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
CID 20571031

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one?
The IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one (CID 71456938) is 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one is O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCCO.
What is the InChIKey of 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one?
The InChIKey is SSMNLMGELHXQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-9-4-10(15)6-12(5-9)20-8-11-7-13(19)17(16-11)2-1-3-18/h4-7,16,18H,1-3,8H2.
What are the key properties of 5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one?
5-[(3,5-dichlorophenoxy)methyl]-2-(3-hydroxypropyl)-1H-pyrazol-3-one has a molecular weight of 317.17 g/mol, XLogP of 2.44, 6 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-(3-hydroxypropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 71456938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).