[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate

C22H25N3O3 — CID 7224377

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H25N3O3/c1-2-3-14-23-20-12-8-7-11-18(20)22(27)28-16-21(26)25-15-13-19(24-25)17-9-5-4-6-10-17/h4-12,23H,2-3,13-16H2,1H3
InChIKeyGPDQZGPBTISMCU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.69
Rot. Bonds8

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate (PubChem CID 7224377) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate
PubChem CID7224377
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H25N3O3/c1-2-3-14-23-20-12-8-7-11-18(20)22(27)28-16-21(26)25-15-13-19(24-25)17-9-5-4-6-10-17/h4-12,23H,2-3,13-16H2,1H3
InChIKeyGPDQZGPBTISMCU-UHFFFAOYSA-N
XLogP3.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate (CID 7224377) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate?
The InChIKey is GPDQZGPBTISMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-3-14-23-20-12-8-7-11-18(20)22(27)28-16-21(26)25-15-13-19(24-25)17-9-5-4-6-10-17/h4-12,23H,2-3,13-16H2,1H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate has a molecular weight of 379.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(butylamino)benzoate is sourced from PubChem (CID 7224377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).