N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H16N4O4 — CID 2419909

IUPACN-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H16N4O4/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)16-13-6-4-12(5-7-13)11(3)20/h4-7H,8H2,1-3H3,(H,16,21)
InChIKeyJHWYPQSAGHECAR-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.25
Rot. Bonds5

About N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 2419909) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID2419909
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H16N4O4/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)16-13-6-4-12(5-7-13)11(3)20/h4-7H,8H2,1-3H3,(H,16,21)
InChIKeyJHWYPQSAGHECAR-UHFFFAOYSA-N
XLogP2.25
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 2419909) is N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is CC(=O)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is JHWYPQSAGHECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)16-13-6-4-12(5-7-13)11(3)20/h4-7H,8H2,1-3H3,(H,16,21).
What are the key properties of N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 316.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2419909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).