N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide

C16H20N4O3 — CID 35015141

IUPACN-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(C)[C@H](CNC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-12(2)15(13-6-4-3-5-7-13)9-17-16(21)11-19-10-14(8-18-19)20(22)23/h3-8,10,12,15H,9,11H2,1-2H3,(H,17,21)/t15-/m0/s1
InChIKeyKKWXQHJAMBNUKB-HNNXBMFYSA-N
MW316.36 g/mol
LogP2.35
Rot. Bonds7

About N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 35015141) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID35015141
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(C)[C@H](CNC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-12(2)15(13-6-4-3-5-7-13)9-17-16(21)11-19-10-14(8-18-19)20(22)23/h3-8,10,12,15H,9,11H2,1-2H3,(H,17,21)/t15-/m0/s1
InChIKeyKKWXQHJAMBNUKB-HNNXBMFYSA-N
XLogP2.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide 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

N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-(4-nitropyrazol-1-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]acetamide
CID 33268337
1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19471051
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
CID 126815110
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 35015141) is N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide is CC(C)[C@H](CNC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is KKWXQHJAMBNUKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(2)15(13-6-4-3-5-7-13)9-17-16(21)11-19-10-14(8-18-19)20(22)23/h3-8,10,12,15H,9,11H2,1-2H3,(H,17,21)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 35015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).