N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C17H20ClN3O2 — CID 134003958

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O2/c1-10-15(12(3)21(5)19-10)16(22)17(23)20(4)11(2)13-6-8-14(18)9-7-13/h6-9,11H,1-5H3
InChIKeyZBFNQXAOZXTVSH-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.09
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 134003958) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID134003958
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O2/c1-10-15(12(3)21(5)19-10)16(22)17(23)20(4)11(2)13-6-8-14(18)9-7-13/h6-9,11H,1-5H3
InChIKeyZBFNQXAOZXTVSH-UHFFFAOYSA-N
XLogP3.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 134003958) is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1C(=O)C(=O)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is ZBFNQXAOZXTVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10-15(12(3)21(5)19-10)16(22)17(23)20(4)11(2)13-6-8-14(18)9-7-13/h6-9,11H,1-5H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 333.82 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 134003958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).