1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one

C16H19N5O3 — CID 28734589

IUPAC1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N5O3/c22-16-18-4-6-21(16)5-3-17-8-12-9-19-20-15(12)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,17H,3-6,8,10H2,(H,18,22)(H,19,20)
InChIKeyBMLOESSJCBFTAM-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.92
Rot. Bonds6

About 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one

1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one (PubChem CID 28734589) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
PubChem CID28734589
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N5O3/c22-16-18-4-6-21(16)5-3-17-8-12-9-19-20-15(12)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,17H,3-6,8,10H2,(H,18,22)(H,19,20)
InChIKeyBMLOESSJCBFTAM-UHFFFAOYSA-N
XLogP0.92
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
CID 2812586
6-({[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
CID 16189084
Sbb027123
CID 1477766
3-(1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
CID 16188494
N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 16190206
(1S*,4S*)-2-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
CID 16188237
3-[2-(1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
CID 16189536
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CID 2812413
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylethanamine
CID 42097560
3-[2-(1,3-Benzodioxol-5-yl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 45809723
1-[3-(1,3-Benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-pyrazol-1-ylethanone
CID 46987485
4-[3-(1,3-Benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
CID 46988382

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one (CID 28734589) is 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one is O=C1NCCN1CCNCc1cn[nH]c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one?
The InChIKey is BMLOESSJCBFTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-16-18-4-6-21(16)5-3-17-8-12-9-19-20-15(12)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,17H,3-6,8,10H2,(H,18,22)(H,19,20).
What are the key properties of 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one?
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one has a molecular weight of 329.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 28734589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).