N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide

C24H27N5O4 — CID 42733157

IUPACN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O4/c1-5-27(23(31)17-10-9-13-19(14-17)29(32)33)16-22(30)25-21-15-20(24(2,3)4)26-28(21)18-11-7-6-8-12-18/h6-15H,5,16H2,1-4H3,(H,25,30)
InChIKeyZAAXXJUJLOAPPU-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide

N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide (PubChem CID 42733157) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
PubChem CID42733157
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N5O4/c1-5-27(23(31)17-10-9-13-19(14-17)29(32)33)16-22(30)25-21-15-20(24(2,3)4)26-28(21)18-11-7-6-8-12-18/h6-15H,5,16H2,1-4H3,(H,25,30)
InChIKeyZAAXXJUJLOAPPU-UHFFFAOYSA-N
XLogP4.18
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 42732533
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4667948
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3312662
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547
2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1060850
N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 4587859
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 1060840

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide?
The IUPAC name of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide (CID 42733157) is N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide?
The InChIKey is ZAAXXJUJLOAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-5-27(23(31)17-10-9-13-19(14-17)29(32)33)16-22(30)25-21-15-20(24(2,3)4)26-28(21)18-11-7-6-8-12-18/h6-15H,5,16H2,1-4H3,(H,25,30).
What are the key properties of N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide?
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide has a molecular weight of 449.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 42733157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).