2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one

C15H18Cl2N2O2 — CID 20571026

IUPAC2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCC(Cn1[nH]c(C)cc1=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O2/c1-3-4-12(9-19-15(20)7-10(2)18-19)21-11-5-6-13(16)14(17)8-11/h5-8,12,18H,3-4,9H2,1-2H3
InChIKeyZJUCVUFGPZLMPK-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one

2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20571026) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20571026
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCC(Cn1[nH]c(C)cc1=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O2/c1-3-4-12(9-19-15(20)7-10(2)18-19)21-11-5-6-13(16)14(17)8-11/h5-8,12,18H,3-4,9H2,1-2H3
InChIKeyZJUCVUFGPZLMPK-UHFFFAOYSA-N
XLogP4.04
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one (CID 20571026) is 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one is CCCC(Cn1[nH]c(C)cc1=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is ZJUCVUFGPZLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-3-4-12(9-19-15(20)7-10(2)18-19)21-11-5-6-13(16)14(17)8-11/h5-8,12,18H,3-4,9H2,1-2H3.
What are the key properties of 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one?
2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 329.23 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenoxy)pentyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20571026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).