N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide

C13H14N4O3 — CID 19521512

IUPACN-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-9-4-3-5-10(2)13(9)14-12(18)8-16-7-6-11(15-16)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyWOJQSTWJWRXDFI-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.05
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521512) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521512
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCc1cccc(C)c1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-9-4-3-5-10(2)13(9)14-12(18)8-16-7-6-11(15-16)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyWOJQSTWJWRXDFI-UHFFFAOYSA-N
XLogP2.05
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.05
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

N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521755
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63643071
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
N-(2-iodophenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 47239868
N-(4-iodophenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 557433
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N'-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]-2-(3-nitropyrazol-1-yl)acetohydrazide
CID 35208736

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 19521512) is N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide is Cc1cccc(C)c1NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is WOJQSTWJWRXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-4-3-5-10(2)13(9)14-12(18)8-16-7-6-11(15-16)17(19)20/h3-7H,8H2,1-2H3,(H,14,18).
What are the key properties of N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).