2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one

C13H15ClN2O2 — CID 20570980

IUPAC2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc(C)c(Cl)c2)[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-9-3-4-11(8-12(9)14)18-6-5-16-13(17)7-10(2)15-16/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyWACCXJXRKJYHTE-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one

2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20570980) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20570980
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc(C)c(Cl)c2)[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-9-3-4-11(8-12(9)14)18-6-5-16-13(17)7-10(2)15-16/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyWACCXJXRKJYHTE-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one (CID 20570980) is 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(CCOc2ccc(C)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is WACCXJXRKJYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-3-4-11(8-12(9)14)18-6-5-16-13(17)7-10(2)15-16/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one?
2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 266.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylphenoxy)ethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20570980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).