3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide

C22H22N4O3 — CID 167072965

IUPAC3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
SMILESCn1cc(CNC(Cc2ccccc2)C(=O)C(N)=O)c(C(=O)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-26-14-17(19(25-26)20(27)16-10-6-3-7-11-16)13-24-18(21(28)22(23)29)12-15-8-4-2-5-9-15/h2-11,14,18,24H,12-13H2,1H3,(H2,23,29)
InChIKeyZEPQTRKFDKWKOI-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.41
Rot. Bonds9

About 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide

3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide (PubChem CID 167072965) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
PubChem CID167072965
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
SMILESCn1cc(CNC(Cc2ccccc2)C(=O)C(N)=O)c(C(=O)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-26-14-17(19(25-26)20(27)16-10-6-3-7-11-16)13-24-18(21(28)22(23)29)12-15-8-4-2-5-9-15/h2-11,14,18,24H,12-13H2,1H3,(H2,23,29)
InChIKeyZEPQTRKFDKWKOI-UHFFFAOYSA-N
XLogP1.41
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-methyl-2-phenylimidazole-1-carboxamide
CID 153484005
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
CID 166267203
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-piperazin-1-ylpyrazole-4-carboxamide;hydrochloride
CID 155757629
(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
CID 122046059
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide?
The IUPAC name of 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide (CID 167072965) is 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide is Cn1cc(CNC(Cc2ccccc2)C(=O)C(N)=O)c(C(=O)c2ccccc2)n1.
What is the InChIKey of 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide?
The InChIKey is ZEPQTRKFDKWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-14-17(19(25-26)20(27)16-10-6-3-7-11-16)13-24-18(21(28)22(23)29)12-15-8-4-2-5-9-15/h2-11,14,18,24H,12-13H2,1H3,(H2,23,29).
What are the key properties of 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide?
3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide has a molecular weight of 390.44 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 167072965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).