[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C24H27N3O5 — CID 24979146

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N3O5/c1-17-24(18(2)27(26-17)19-8-5-4-6-9-19)25-22(28)16-32-23(29)10-7-15-31-21-13-11-20(30-3)12-14-21/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,25,28)
InChIKeyAXHRGFWLWQJHEW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.84
Rot. Bonds10

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 24979146) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID24979146
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N3O5/c1-17-24(18(2)27(26-17)19-8-5-4-6-9-19)25-22(28)16-32-23(29)10-7-15-31-21-13-11-20(30-3)12-14-21/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,25,28)
InChIKeyAXHRGFWLWQJHEW-UHFFFAOYSA-N
XLogP3.84
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 24979146) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is AXHRGFWLWQJHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-17-24(18(2)27(26-17)19-8-5-4-6-9-19)25-22(28)16-32-23(29)10-7-15-31-21-13-11-20(30-3)12-14-21/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,25,28).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 437.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 24979146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).