2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone

C19H23Cl2N3O2 — CID 52906671

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C19H23Cl2N3O2/c1-13-9-14(2)24(22-13)11-15-5-7-23(8-6-15)19(25)12-26-18-4-3-16(20)10-17(18)21/h3-4,9-10,15H,5-8,11-12H2,1-2H3
InChIKeyJYCZVEKORQPIEJ-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.12
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 52906671) has the molecular formula C19H23Cl2N3O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID52906671
Molecular FormulaC19H23Cl2N3O2
Molecular Weight396.32 g/mol
Exact Mass395.12
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C19H23Cl2N3O2/c1-13-9-14(2)24(22-13)11-15-5-7-23(8-6-15)19(25)12-26-18-4-3-16(20)10-17(18)21/h3-4,9-10,15H,5-8,11-12H2,1-2H3
InChIKeyJYCZVEKORQPIEJ-UHFFFAOYSA-N
XLogP4.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 52906671) is 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone is Cc1cc(C)n(CC2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is JYCZVEKORQPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O2/c1-13-9-14(2)24(22-13)11-15-5-7-23(8-6-15)19(25)12-26-18-4-3-16(20)10-17(18)21/h3-4,9-10,15H,5-8,11-12H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 396.32 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 52906671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).