3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile

C13H9Cl2N3O3 — CID 71458809

IUPAC3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O
InChIInChI=1S/C13H9Cl2N3O3/c14-8-3-9(15)5-11(4-8)21-7-10-6-13(20)18(17-10)12(19)1-2-16/h3-6,17H,1,7H2
InChIKeyJLERWBLANLNFKT-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.62
Rot. Bonds4

About 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile

3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile (PubChem CID 71458809) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile
PubChem CID71458809
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O
InChIInChI=1S/C13H9Cl2N3O3/c14-8-3-9(15)5-11(4-8)21-7-10-6-13(20)18(17-10)12(19)1-2-16/h3-6,17H,1,7H2
InChIKeyJLERWBLANLNFKT-UHFFFAOYSA-N
XLogP2.62
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
2-[2-(4-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
CID 20571016
2-[2-(3,4-dichlorophenoxy)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20571018
2-[2-(3-chlorophenoxy)propyl]-5-methyl-1H-pyrazol-3-one
CID 20571031
2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one
CID 23334336

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile (CID 71458809) is 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile is N#CCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O.
What is the InChIKey of 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile?
The InChIKey is JLERWBLANLNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c14-8-3-9(15)5-11(4-8)21-7-10-6-13(20)18(17-10)12(19)1-2-16/h3-6,17H,1,7H2.
What are the key properties of 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile?
3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile has a molecular weight of 326.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dichlorophenoxy)methyl]-3-oxo-1H-pyrazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71458809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).