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

C14H16N4O3 — CID 749622

IUPACN-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-10-14(18(20)21)11(2)17(16-10)9-13(19)15-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,19)
InChIKeyHJHZBRQYGANODP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.72
Rot. Bonds5

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

N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 749622) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID749622
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-10-14(18(20)21)11(2)17(16-10)9-13(19)15-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,19)
InChIKeyHJHZBRQYGANODP-UHFFFAOYSA-N
XLogP1.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 749622) is N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is HJHZBRQYGANODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-14(18(20)21)11(2)17(16-10)9-13(19)15-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,19).
What are the key properties of N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).