5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one

C10H9ClN2O2 — CID 46196578

IUPAC5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C10H9ClN2O2/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyKRUNKQITSQEHEM-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.94
Rot. Bonds3

About 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one

5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 46196578) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one
PubChem CID46196578
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2ccc(Cl)cc2)[nH][nH]1
InChIInChI=1S/C10H9ClN2O2/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyKRUNKQITSQEHEM-UHFFFAOYSA-N
XLogP1.94
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Iproclozide
CID 19063
2-(3-Chlorophenoxy)propanehydrazide
CID 2832641
Acetic acid, (4-chlorophenoxy)-, hydrazide
CID 774289
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
6-(Phenoxymethyl)-1,2-dihydropyridazine-3,4-dione
CID 71655604
2-(2-Chlorophenoxy)acetohydrazide
CID 181471
Methyl 2-[(4-chlorophenoxy)acetyl]hydrazinecarboxylate
CID 1787926
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-Difluorophenoxy)methyl]-1,2-dihydropyrazol-3-one
CID 56945548

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one (CID 46196578) is 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one is O=c1cc(COc2ccc(Cl)cc2)[nH][nH]1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KRUNKQITSQEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one?
5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 224.65 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 46196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).