2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one

C13H15ClN2O2 — CID 20571016

IUPAC2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)Oc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3
InChIKeyJSTDLHMMIHBGDO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.61
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one

2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20571016) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20571016
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)Oc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3
InChIKeyJSTDLHMMIHBGDO-UHFFFAOYSA-N
XLogP2.61
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(3,5-dichlorophenoxy)methyl]-2-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 71456937
5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one
CID 20570941
(2Z,4Z)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(dimethylamino)hepta-2,4,6-trienamide
CID 169991228
5-Amino-1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyridin-2-one
CID 82716778

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one (CID 20571016) is 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(CC(C)Oc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is JSTDLHMMIHBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one?
2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 266.73 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20571016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).