N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline

C13H16N4O2 — CID 133276475

IUPACN-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCCN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-3-16(10-11-8-14-15(2)9-11)12-6-4-5-7-13(12)17(18)19/h4-9H,3,10H2,1-2H3
InChIKeyBJNNYVWZBSXYHQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.35
Rot. Bonds5

About N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline

N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (PubChem CID 133276475) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
PubChem CID133276475
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
SMILESCCN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-3-16(10-11-8-14-15(2)9-11)12-6-4-5-7-13(12)17(18)19/h4-9H,3,10H2,1-2H3
InChIKeyBJNNYVWZBSXYHQ-UHFFFAOYSA-N
XLogP2.35
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.35
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'}

Analyze N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline (CID 133276475) is N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is CCN(Cc1cnn(C)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is BJNNYVWZBSXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-16(10-11-8-14-15(2)9-11)12-6-4-5-7-13(12)17(18)19/h4-9H,3,10H2,1-2H3.
What are the key properties of N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline?
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133276475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).