diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium

C18H28N3O2+ — CID 127033940

IUPACdiethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
SMILESCC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC
InChIInChI=1S/C18H28N3O2/c1-6-21(4,7-2)13-18(22)20-16(12-14(3)19-20)15-10-8-9-11-17(15)23-5/h8-11,16H,6-7,12-13H2,1-5H3/q+1
InChIKeyBEYLERFLLLMFBO-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.83
Rot. Bonds6

About diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium

diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium (PubChem CID 127033940) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
PubChem CID127033940
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC Namediethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
SMILESCC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC
InChIInChI=1S/C18H28N3O2/c1-6-21(4,7-2)13-18(22)20-16(12-14(3)19-20)15-10-8-9-11-17(15)23-5/h8-11,16H,6-7,12-13H2,1-5H3/q+1
InChIKeyBEYLERFLLLMFBO-UHFFFAOYSA-N
XLogP2.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium (CID 127033940) is diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium is CC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC.
What is the InChIKey of diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?
The InChIKey is BEYLERFLLLMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O2/c1-6-21(4,7-2)13-18(22)20-16(12-14(3)19-20)15-10-8-9-11-17(15)23-5/h8-11,16H,6-7,12-13H2,1-5H3/q+1.
What are the key properties of diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?
diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium has a molecular weight of 318.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-(2-methoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 127033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).