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

C21H28N2O5 — CID 27935675

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)c1
InChIInChI=1S/C21H28N2O5/c1-13(2)11-23-15(4)17(14(3)22-23)10-21(25)28-12-19(24)18-9-16(26-5)7-8-20(18)27-6/h7-9,13H,10-12H2,1-6H3
InChIKeyVRSMMUVHVCWZGS-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.14
Rot. Bonds9

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

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 27935675) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID27935675
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)c1
InChIInChI=1S/C21H28N2O5/c1-13(2)11-23-15(4)17(14(3)22-23)10-21(25)28-12-19(24)18-9-16(26-5)7-8-20(18)27-6/h7-9,13H,10-12H2,1-6H3
InChIKeyVRSMMUVHVCWZGS-UHFFFAOYSA-N
XLogP3.14
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 17415208
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 41189831
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667364
(4-bromo-2-fluorophenyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55413339
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23964948

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 27935675) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is COc1ccc(OC)c(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is VRSMMUVHVCWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13(2)11-23-15(4)17(14(3)22-23)10-21(25)28-12-19(24)18-9-16(26-5)7-8-20(18)27-6/h7-9,13H,10-12H2,1-6H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 388.46 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 27935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).