2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H23N4O3+ — CID 10276508

IUPAC2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(C[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22N4O3/c30-25(26-20-8-9-23-24(15-20)32-12-11-31-23)17-29-10-4-7-19(16-29)22-14-21(27-28-22)13-18-5-2-1-3-6-18/h1-10,14-16H,11-13,17H2,(H-,26,27,28,30)/p+1
InChIKeyFGPFEGZWNQGKRV-UHFFFAOYSA-O
MW427.48 g/mol
LogP3.36
Rot. Bonds6

About 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 10276508) has the molecular formula C25H23N4O3+ and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID10276508
Molecular FormulaC25H23N4O3+
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(C[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22N4O3/c30-25(26-20-8-9-23-24(15-20)32-12-11-31-23)17-29-10-4-7-19(16-29)22-14-21(27-28-22)13-18-5-2-1-3-6-18/h1-10,14-16H,11-13,17H2,(H-,26,27,28,30)/p+1
InChIKeyFGPFEGZWNQGKRV-UHFFFAOYSA-O
XLogP3.36
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191501
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
N-(3-chlorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876592
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113138727
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 10276508) is 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(C[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is FGPFEGZWNQGKRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N4O3/c30-25(26-20-8-9-23-24(15-20)32-12-11-31-23)17-29-10-4-7-19(16-29)22-14-21(27-28-22)13-18-5-2-1-3-6-18/h1-10,14-16H,11-13,17H2,(H-,26,27,28,30)/p+1.
What are the key properties of 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 10276508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).