N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C14H16N4O3 — CID 671670

IUPACN-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H16N4O3/c1-11-8-13(18(20)21)15-17(11)10-14(19)16(2)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyNADGYDWFJBFVIO-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.76
Rot. Bonds5

About N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 671670) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID671670
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H16N4O3/c1-11-8-13(18(20)21)15-17(11)10-14(19)16(2)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyNADGYDWFJBFVIO-UHFFFAOYSA-N
XLogP1.76
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
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-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 671670) is N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is NADGYDWFJBFVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-8-13(18(20)21)15-17(11)10-14(19)16(2)9-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 671670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).