N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

C22H29N5O4 — CID 4310307

IUPACN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N5O4/c1-6-13-26(21(29)12-9-16-7-10-17(11-8-16)27(30)31)15-20(28)23-19-14-18(22(2,3)4)24-25(19)5/h7-12,14H,6,13,15H2,1-5H3,(H,23,28)
InChIKeyVOANXPKGKBVIBL-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.52
Rot. Bonds8

About N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (PubChem CID 4310307) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
PubChem CID4310307
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC NameN-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N5O4/c1-6-13-26(21(29)12-9-16-7-10-17(11-8-16)27(30)31)15-20(28)23-19-14-18(22(2,3)4)24-25(19)5/h7-12,14H,6,13,15H2,1-5H3,(H,23,28)
InChIKeyVOANXPKGKBVIBL-UHFFFAOYSA-N
XLogP3.52
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.52
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'}

Analyze N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
CID 42733273
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-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
(E)-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6058623
(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 31974336
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 3969664
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloro-N-propylacetamide
CID 1060776
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42740557
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 4587855
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42658191

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The IUPAC name of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (CID 4310307) is N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.
What is the SMILES notation for N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The canonical SMILES for N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
The InChIKey is VOANXPKGKBVIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-6-13-26(21(29)12-9-16-7-10-17(11-8-16)27(30)31)15-20(28)23-19-14-18(22(2,3)4)24-25(19)5/h7-12,14H,6,13,15H2,1-5H3,(H,23,28).
What are the key properties of N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 3.52, 8 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-methylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 4310307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).