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

C25H27N3O5 — CID 4855698

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C25H27N3O5/c1-17-25(18(2)28(27-17)21-8-5-4-6-9-21)26-23(30)16-33-24(31)10-7-15-32-22-13-11-20(12-14-22)19(3)29/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,26,30)
InChIKeyKFKRDXHRTCQJNO-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.03
Rot. Bonds10

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 4855698) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID4855698
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C25H27N3O5/c1-17-25(18(2)28(27-17)21-8-5-4-6-9-21)26-23(30)16-33-24(31)10-7-15-32-22-13-11-20(12-14-22)19(3)29/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,26,30)
InChIKeyKFKRDXHRTCQJNO-UHFFFAOYSA-N
XLogP4.03
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 4855698) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(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-acetylphenoxy)butanoate?
The InChIKey is KFKRDXHRTCQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17-25(18(2)28(27-17)21-8-5-4-6-9-21)26-23(30)16-33-24(31)10-7-15-32-22-13-11-20(12-14-22)19(3)29/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,26,30).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 449.51 g/mol, XLogP of 4.03, 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-acetylphenoxy)butanoate is sourced from PubChem (CID 4855698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).