4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol

C24H31N3O5 — CID 135554910

IUPAC4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2cc(OCCCN(C)CCc3ccc(OC)c(OC)c3)n[nH]2)ccc1O
InChIInChI=1S/C24H31N3O5/c1-27(12-10-17-6-9-21(29-2)23(14-17)31-4)11-5-13-32-24-16-19(25-26-24)18-7-8-20(28)22(15-18)30-3/h6-9,14-16,28H,5,10-13H2,1-4H3,(H,25,26)
InChIKeyUSPNXSXGXHKPCZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.75
Rot. Bonds12

About 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol

4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol (PubChem CID 135554910) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol
PubChem CID135554910
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2cc(OCCCN(C)CCc3ccc(OC)c(OC)c3)n[nH]2)ccc1O
InChIInChI=1S/C24H31N3O5/c1-27(12-10-17-6-9-21(29-2)23(14-17)31-4)11-5-13-32-24-16-19(25-26-24)18-7-8-20(28)22(15-18)30-3/h6-9,14-16,28H,5,10-13H2,1-4H3,(H,25,26)
InChIKeyUSPNXSXGXHKPCZ-UHFFFAOYSA-N
XLogP3.75
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]oxymethyl]piperidine
CID 22902323
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-5-yl)benzamide
CID 72928420
4-[2-[3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1H-pyrazol-5-yl]ethyl]-2-methoxyphenol
CID 14578497
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-(4-cinnolin-3-ylsulfanylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 19759177
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol (CID 135554910) is 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol is COc1cc(-c2cc(OCCCN(C)CCc3ccc(OC)c(OC)c3)n[nH]2)ccc1O.
What is the InChIKey of 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol?
The InChIKey is USPNXSXGXHKPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-27(12-10-17-6-9-21(29-2)23(14-17)31-4)11-5-13-32-24-16-19(25-26-24)18-7-8-20(28)22(15-18)30-3/h6-9,14-16,28H,5,10-13H2,1-4H3,(H,25,26).
What are the key properties of 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol?
4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol has a molecular weight of 441.53 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propoxy]-1H-pyrazol-5-yl]-2-methoxyphenol is sourced from PubChem (CID 135554910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).