N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide

C17H16N4O3 — CID 16797364

IUPACN-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide
SMILESCc1ccc(CNC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H16N4O3/c1-12-2-4-13(5-3-12)9-18-17(22)11-20-16-8-15(21(23)24)7-6-14(16)10-19-20/h2-8,10H,9,11H2,1H3,(H,18,22)
InChIKeyYRGORBPVVVQKMY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.57
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide (PubChem CID 16797364) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide
PubChem CID16797364
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide
SMILESCc1ccc(CNC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H16N4O3/c1-12-2-4-13(5-3-12)9-18-17(22)11-20-16-8-15(21(23)24)7-6-14(16)10-19-20/h2-8,10H,9,11H2,1H3,(H,18,22)
InChIKeyYRGORBPVVVQKMY-UHFFFAOYSA-N
XLogP2.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.57
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'}

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Related Compounds

2-(6-methylindazol-1-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 22509892
N-(3-iodo-4-methylphenyl)-2-(6-nitroindazol-1-yl)acetamide
CID 18151510
2-(6-aminoindazol-1-yl)-N-benzylacetamide
CID 22693453
(2S)-1-(6-nitroindazol-1-yl)propan-2-ol
CID 106932950
N-[(2-bromophenyl)methyl]-2-(6-methylindazol-1-yl)acetamide
CID 22509900
1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
CID 16796352
N-(2-methoxydibenzofuran-3-yl)-2-(6-nitroindazol-1-yl)acetamide
CID 18151469
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46932982
1-butyl-6-nitroindazole
CID 155169975
methane;methyl 6-nitroindazole-1-carboxylate
CID 174489049
1-(6-nitroindazol-1-yl)butan-2-ol
CID 60884485

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide (CID 16797364) is N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide is Cc1ccc(CNC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide?
The InChIKey is YRGORBPVVVQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12-2-4-13(5-3-12)9-18-17(22)11-20-16-8-15(21(23)24)7-6-14(16)10-19-20/h2-8,10H,9,11H2,1H3,(H,18,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide has a molecular weight of 324.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(6-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 16797364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).