2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone

C16H20N4O — CID 107331630

IUPAC2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1ccnn1-c1ccccc1
InChIInChI=1S/C16H20N4O/c21-16(13-19-11-4-8-17-10-12-19)15-7-9-18-20(15)14-5-2-1-3-6-14/h1-3,5-7,9,17H,4,8,10-13H2
InChIKeyLKKWBCCJXUYGPT-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.35
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone (PubChem CID 107331630) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone
PubChem CID107331630
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1ccnn1-c1ccccc1
InChIInChI=1S/C16H20N4O/c21-16(13-19-11-4-8-17-10-12-19)15-7-9-18-20(15)14-5-2-1-3-6-14/h1-3,5-7,9,17H,4,8,10-13H2
InChIKeyLKKWBCCJXUYGPT-UHFFFAOYSA-N
XLogP1.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834226
1-(2-methylpyrazol-3-yl)-2-piperazin-1-ylethanone
CID 116559476
1-(2-phenylpyrazol-3-yl)-2-pyrrolidin-3-ylethanone
CID 107331673
2-cyclobutyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331768
2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone
CID 116565512
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
2-cyclohexyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331781
[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836012
(4-methylpiperidin-4-yl)-(2-phenylpyrazol-3-yl)methanone
CID 107331635
1-(2-phenylpyrazol-3-yl)-2-thiomorpholin-3-ylethanone
CID 107331683
1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
CID 116565633
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone (CID 107331630) is 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone is O=C(CN1CCCNCC1)c1ccnn1-c1ccccc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone?
The InChIKey is LKKWBCCJXUYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16(13-19-11-4-8-17-10-12-19)15-7-9-18-20(15)14-5-2-1-3-6-14/h1-3,5-7,9,17H,4,8,10-13H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone has a molecular weight of 284.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone is sourced from PubChem (CID 107331630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).