3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

C13H16N4O2 — CID 102608181

IUPAC3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1cccc(NCCc2ccnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-10-4-3-5-12(13(10)17(18)19)14-8-6-11-7-9-15-16(11)2/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyIYRBVADVWYIPFG-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.29
Rot. Bonds5

About 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 102608181) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
PubChem CID102608181
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1cccc(NCCc2ccnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-10-4-3-5-12(13(10)17(18)19)14-8-6-11-7-9-15-16(11)2/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyIYRBVADVWYIPFG-UHFFFAOYSA-N
XLogP2.29
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.29
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'}

Analyze 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-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

Related Compounds

N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 104696049
2,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000748
5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 103007831
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-[2-(2-methylpyrazol-3-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 103000564
2,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 104695952
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 102604967
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
2,6-diethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (CID 102608181) is 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is Cc1cccc(NCCc2ccnn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is IYRBVADVWYIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10-4-3-5-12(13(10)17(18)19)14-8-6-11-7-9-15-16(11)2/h3-5,7,9,14H,6,8H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 260.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 102608181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).