4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

C24H29N3O2S — CID 43000861

IUPAC4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C24H29N3O2S/c1-17-14-18(2)24(19(3)15-17)25-22(28)10-7-13-30-16-23(29)27-12-11-21(26-27)20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,25,28)
InChIKeyFVUXIJGAARVIBH-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.70
Rot. Bonds8

About 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 43000861) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID43000861
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1
InChIInChI=1S/C24H29N3O2S/c1-17-14-18(2)24(19(3)15-17)25-22(28)10-7-13-30-16-23(29)27-12-11-21(26-27)20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,25,28)
InChIKeyFVUXIJGAARVIBH-UHFFFAOYSA-N
XLogP4.70
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide with MolForge

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Related Compounds

methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8710563
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
CID 8557498
N-(2-chloro-4-methylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 25481606
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55947302
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(3-pyrrol-1-ylphenyl)butanamide
CID 55572353
2-(2,4-dimethylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134036179
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (CID 43000861) is 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1.
What is the InChIKey of 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is FVUXIJGAARVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17-14-18(2)24(19(3)15-17)25-22(28)10-7-13-30-16-23(29)27-12-11-21(26-27)20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,25,28).
What are the key properties of 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 423.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 43000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).