N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide

C16H19N3O3 — CID 71986070

IUPACN-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide
SMILESCC(NC(=O)C1COCCO1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H19N3O3/c1-12(18-16(20)15-11-21-8-9-22-15)13-4-2-5-14(10-13)19-7-3-6-17-19/h2-7,10,12,15H,8-9,11H2,1H3,(H,18,20)
InChIKeyOLAIGFGKMYJGRJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.46
Rot. Bonds4

About N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide

N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide (PubChem CID 71986070) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide
PubChem CID71986070
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide
SMILESCC(NC(=O)C1COCCO1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H19N3O3/c1-12(18-16(20)15-11-21-8-9-22-15)13-4-2-5-14(10-13)19-7-3-6-17-19/h2-7,10,12,15H,8-9,11H2,1H3,(H,18,20)
InChIKeyOLAIGFGKMYJGRJ-UHFFFAOYSA-N
XLogP1.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide (CID 71986070) is N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide is CC(NC(=O)C1COCCO1)c1cccc(-n2cccn2)c1.
What is the InChIKey of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide?
The InChIKey is OLAIGFGKMYJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(18-16(20)15-11-21-8-9-22-15)13-4-2-5-14(10-13)19-7-3-6-17-19/h2-7,10,12,15H,8-9,11H2,1H3,(H,18,20).
What are the key properties of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide?
N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 71986070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).