N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide

C16H19N3O3 — CID 51077273

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide
SMILESCC(NC(=O)Cn1cccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H19N3O3/c1-12(18-16(20)11-19-7-2-6-17-19)13-4-5-14-15(10-13)22-9-3-8-21-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,18,20)
InChIKeyATOMZWDUVNCRJO-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.92
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide (PubChem CID 51077273) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide
PubChem CID51077273
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide
SMILESCC(NC(=O)Cn1cccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H19N3O3/c1-12(18-16(20)11-19-7-2-6-17-19)13-4-5-14-15(10-13)22-9-3-8-21-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,18,20)
InChIKeyATOMZWDUVNCRJO-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide (CID 51077273) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide is CC(NC(=O)Cn1cccn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide?
The InChIKey is ATOMZWDUVNCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(18-16(20)11-19-7-2-6-17-19)13-4-5-14-15(10-13)22-9-3-8-21-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,18,20).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide has a molecular weight of 301.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 51077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).