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

C22H32N2O4 — CID 55425490

IUPAC2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCCCOc1ccc(OCCOC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C22H32N2O4/c1-6-11-26-19-7-9-20(10-8-19)27-12-13-28-22(25)14-21-17(4)23-24(18(21)5)15-16(2)3/h7-10,16H,6,11-15H2,1-5H3
InChIKeyYUHCXBIVIOWRTM-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.11
Rot. Bonds11

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

2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425490) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425490
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCCCOc1ccc(OCCOC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C22H32N2O4/c1-6-11-26-19-7-9-20(10-8-19)27-12-13-28-22(25)14-21-17(4)23-24(18(21)5)15-16(2)3/h7-10,16H,6,11-15H2,1-5H3
InChIKeyYUHCXBIVIOWRTM-UHFFFAOYSA-N
XLogP4.11
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
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
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38449351
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935675
2-(4-bromophenoxy)ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476879
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425612
(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 9088700
ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 155103483

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425490) is 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is CCCOc1ccc(OCCOC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is YUHCXBIVIOWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-6-11-26-19-7-9-20(10-8-19)27-12-13-28-22(25)14-21-17(4)23-24(18(21)5)15-16(2)3/h7-10,16H,6,11-15H2,1-5H3.
What are the key properties of 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 388.51 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).