N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C25H31N3O3 — CID 55376217

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C25H31N3O3/c1-25(2,3)20-9-11-21(12-10-20)31-18-16-26-23(29)13-14-24(30)28-17-15-22(27-28)19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,29)
InChIKeyVFEMYCHKHAVILV-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.90
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 55376217) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID55376217
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C25H31N3O3/c1-25(2,3)20-9-11-21(12-10-20)31-18-16-26-23(29)13-14-24(30)28-17-15-22(27-28)19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,29)
InChIKeyVFEMYCHKHAVILV-UHFFFAOYSA-N
XLogP3.90
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 55931424
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55635136
N-[(3-chlorophenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 17445323
N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 95628026
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 24640207
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017558
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683269

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 55376217) is N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is CC(C)(C)c1ccc(OCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is VFEMYCHKHAVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2,3)20-9-11-21(12-10-20)31-18-16-26-23(29)13-14-24(30)28-17-15-22(27-28)19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 421.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 55376217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).