(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide

C24H33N5O4 — CID 42733273

IUPAC(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O4/c1-8-27(22(31)14-11-17-9-12-18(13-10-17)29(32)33)16-21(30)25-20-15-19(23(2,3)4)26-28(20)24(5,6)7/h9-15H,8,16H2,1-7H3,(H,25,30)/b14-11+
InChIKeyPURSPPLBPVSFOD-SDNWHVSQSA-N
MW455.56 g/mol
LogP4.34
Rot. Bonds7

About (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42733273) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42733273
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O4/c1-8-27(22(31)14-11-17-9-12-18(13-10-17)29(32)33)16-21(30)25-20-15-19(23(2,3)4)26-28(20)24(5,6)7/h9-15H,8,16H2,1-7H3,(H,25,30)/b14-11+
InChIKeyPURSPPLBPVSFOD-SDNWHVSQSA-N
XLogP4.34
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 4310307
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1060850
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 1062241
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4266757
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42733934
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 5176067
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-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-nitrobenzamide
CID 42733157
2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42733244
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 42732187
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3964994

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide (CID 42733273) is (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PURSPPLBPVSFOD-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-8-27(22(31)14-11-17-9-12-18(13-10-17)29(32)33)16-21(30)25-20-15-19(23(2,3)4)26-28(20)24(5,6)7/h9-15H,8,16H2,1-7H3,(H,25,30)/b14-11+.
What are the key properties of (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42733273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).