cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium

C25H32N3O2+ — CID 8875501

IUPACcyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[N+](C)(C)C2CCCC2)cc1
InChIInChI=1S/C25H32N3O2/c1-28(2,21-11-7-8-12-21)18-25(29)27-24(20-13-15-22(30-3)16-14-20)17-23(26-27)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,7-8,11-12,17-18H2,1-3H3/q+1/t24-/m1/s1
InChIKeyKCYHOWAJJXMBBN-XMMPIXPASA-N
MW406.55 g/mol
LogP4.39
Rot. Bonds6

About cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium

cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium (PubChem CID 8875501) has the molecular formula C25H32N3O2+ and a molecular weight of 406.55 g/mol. Its IUPAC name is cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Namecyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
PubChem CID8875501
Molecular FormulaC25H32N3O2+
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Namecyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[N+](C)(C)C2CCCC2)cc1
InChIInChI=1S/C25H32N3O2/c1-28(2,21-11-7-8-12-21)18-25(29)27-24(20-13-15-22(30-3)16-14-20)17-23(26-27)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,7-8,11-12,17-18H2,1-3H3/q+1/t24-/m1/s1
InChIKeyKCYHOWAJJXMBBN-XMMPIXPASA-N
XLogP4.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium with MolForge

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898611
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41215362

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium (CID 8875501) is cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)C[N+](C)(C)C2CCCC2)cc1.
What is the InChIKey of cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium?
The InChIKey is KCYHOWAJJXMBBN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32N3O2/c1-28(2,21-11-7-8-12-21)18-25(29)27-24(20-13-15-22(30-3)16-14-20)17-23(26-27)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,7-8,11-12,17-18H2,1-3H3/q+1/t24-/m1/s1.
What are the key properties of cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium?
cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium has a molecular weight of 406.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 8875501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).