N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C13H13N5O5 — CID 3104808

IUPACN-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H13N5O5/c1-9-12(17(20)21)13(18(22)23)15-16(9)8-11(19)14-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyUVQMIRFOZADXON-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.32
Rot. Bonds6

About N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 3104808) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID3104808
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H13N5O5/c1-9-12(17(20)21)13(18(22)23)15-16(9)8-11(19)14-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyUVQMIRFOZADXON-UHFFFAOYSA-N
XLogP1.32
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 3104808) is N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is UVQMIRFOZADXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-9-12(17(20)21)13(18(22)23)15-16(9)8-11(19)14-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19).
What are the key properties of N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 319.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3104808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).