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

C12H10Cl2N2O3 — CID 71455142

IUPAC2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one
SMILESCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O
InChIInChI=1S/C12H10Cl2N2O3/c1-7(17)16-12(18)5-10(15-16)6-19-11-3-8(13)2-9(14)4-11/h2-5,15H,6H2,1H3
InChIKeyUERPCIPFAIDJGF-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.72
Rot. Bonds3

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

2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one (PubChem CID 71455142) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one
PubChem CID71455142
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one
SMILESCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O
InChIInChI=1S/C12H10Cl2N2O3/c1-7(17)16-12(18)5-10(15-16)6-19-11-3-8(13)2-9(14)4-11/h2-5,15H,6H2,1H3
InChIKeyUERPCIPFAIDJGF-UHFFFAOYSA-N
XLogP2.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one (CID 71455142) is 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one is CC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O.
What is the InChIKey of 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one?
The InChIKey is UERPCIPFAIDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-7(17)16-12(18)5-10(15-16)6-19-11-3-8(13)2-9(14)4-11/h2-5,15H,6H2,1H3.
What are the key properties of 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one?
2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one has a molecular weight of 301.13 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[(3,5-dichlorophenoxy)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 71455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).