5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one

C12H12Cl2N2O2 — CID 58453354

IUPAC5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one
SMILESCn1c(COc2cc(Cl)cc(Cl)c2)cc(=O)n1C
InChIInChI=1S/C12H12Cl2N2O2/c1-15-10(6-12(17)16(15)2)7-18-11-4-8(13)3-9(14)5-11/h3-6H,7H2,1-2H3
InChIKeyDWIXLQNYTHDQHM-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.61
Rot. Bonds3

About 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one

5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one (PubChem CID 58453354) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one
PubChem CID58453354
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one
SMILESCn1c(COc2cc(Cl)cc(Cl)c2)cc(=O)n1C
InChIInChI=1S/C12H12Cl2N2O2/c1-15-10(6-12(17)16(15)2)7-18-11-4-8(13)3-9(14)5-11/h3-6H,7H2,1-2H3
InChIKeyDWIXLQNYTHDQHM-UHFFFAOYSA-N
XLogP2.61
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one?
The IUPAC name of 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one (CID 58453354) is 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one is Cn1c(COc2cc(Cl)cc(Cl)c2)cc(=O)n1C.
What is the InChIKey of 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one?
The InChIKey is DWIXLQNYTHDQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-15-10(6-12(17)16(15)2)7-18-11-4-8(13)3-9(14)5-11/h3-6H,7H2,1-2H3.
What are the key properties of 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one?
5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one has a molecular weight of 287.15 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorophenoxy)methyl]-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 58453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).