2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C21H30N2O3 — CID 55425475

IUPAC2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1cccc(C)c1OCCOC(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C21H30N2O3/c1-14(2)13-23-18(6)19(17(5)22-23)12-20(24)25-10-11-26-21-15(3)8-7-9-16(21)4/h7-9,14H,10-13H2,1-6H3
InChIKeyIGKBMENTJUEYFD-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.94
Rot. Bonds8

About 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425475) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425475
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1cccc(C)c1OCCOC(=O)Cc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C21H30N2O3/c1-14(2)13-23-18(6)19(17(5)22-23)12-20(24)25-10-11-26-21-15(3)8-7-9-16(21)4/h7-9,14H,10-13H2,1-6H3
InChIKeyIGKBMENTJUEYFD-UHFFFAOYSA-N
XLogP3.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935324
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425356
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38449351
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425612

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425475) is 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1cccc(C)c1OCCOC(=O)Cc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is IGKBMENTJUEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14(2)13-23-18(6)19(17(5)22-23)12-20(24)25-10-11-26-21-15(3)8-7-9-16(21)4/h7-9,14H,10-13H2,1-6H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 358.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).