2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide

C20H22AsN3O2 — CID 87578661

IUPAC2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide
SMILESC[As](CCOc1cc(-c2cn[nH]c2)ccc1C(N)=O)Cc1ccccc1
InChIInChI=1S/C20H22AsN3O2/c1-21(12-15-5-3-2-4-6-15)9-10-26-19-11-16(17-13-23-24-14-17)7-8-18(19)20(22)25/h2-8,11,13-14H,9-10,12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyMMSPBEWJPSQLPY-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.46
Rot. Bonds8

About 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide

2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 87578661) has the molecular formula C20H22AsN3O2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide
PubChem CID87578661
Molecular FormulaC20H22AsN3O2
Molecular Weight411.34 g/mol
Exact Mass411.09
IUPAC Name2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide
SMILESC[As](CCOc1cc(-c2cn[nH]c2)ccc1C(N)=O)Cc1ccccc1
InChIInChI=1S/C20H22AsN3O2/c1-21(12-15-5-3-2-4-6-15)9-10-26-19-11-16(17-13-23-24-14-17)7-8-18(19)20(22)25/h2-8,11,13-14H,9-10,12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyMMSPBEWJPSQLPY-UHFFFAOYSA-N
XLogP3.46
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-4-(1H-pyrazol-4-yl)benzamide
CID 68761090
2-[2-[benzyl(methyl)amino]ethoxy]-4-(1H-pyrazol-4-yl)benzamide
CID 68756527
4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)benzamide
CID 68758637
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
2-(methylamino)-5-(1H-pyrazol-4-yl)benzamide
CID 134387946
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
2-amino-N-(3-phenylpropyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118662916
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662966
2-ethoxy-4-pyridin-3-ylbenzamide
CID 155568101
N-benzyl-2-(2-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118663086
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
2-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 90414813

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide (CID 87578661) is 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide is C[As](CCOc1cc(-c2cn[nH]c2)ccc1C(N)=O)Cc1ccccc1.
What is the InChIKey of 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is MMSPBEWJPSQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22AsN3O2/c1-21(12-15-5-3-2-4-6-15)9-10-26-19-11-16(17-13-23-24-14-17)7-8-18(19)20(22)25/h2-8,11,13-14H,9-10,12H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide?
2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 411.34 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)arsanyl]ethoxy]-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 87578661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).