N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide

C16H19ClFN3O2 — CID 167843497

IUPACN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1ccc(CC(=O)NCCOc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H19ClFN3O2/c1-11(2)21-7-5-12(20-21)9-16(22)19-6-8-23-13-3-4-15(18)14(17)10-13/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,19,22)
InChIKeyGPVHOZCTKANYDY-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide

N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 167843497) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID167843497
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1ccc(CC(=O)NCCOc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H19ClFN3O2/c1-11(2)21-7-5-12(20-21)9-16(22)19-6-8-23-13-3-4-15(18)14(17)10-13/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,19,22)
InChIKeyGPVHOZCTKANYDY-UHFFFAOYSA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide (CID 167843497) is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide is CC(C)n1ccc(CC(=O)NCCOc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is GPVHOZCTKANYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-11(2)21-7-5-12(20-21)9-16(22)19-6-8-23-13-3-4-15(18)14(17)10-13/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide?
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 339.80 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 167843497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).