2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C13H16N4O2 — CID 43718106

IUPAC2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-11(10(2)16(3)15-9)8-14-12-6-4-5-7-13(12)17(18)19/h4-7,14H,8H2,1-3H3
InChIKeyCUVGLBILMBCMEN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.56
Rot. Bonds4

About 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 43718106) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID43718106
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-9-11(10(2)16(3)15-9)8-14-12-6-4-5-7-13(12)17(18)19/h4-7,14H,8H2,1-3H3
InChIKeyCUVGLBILMBCMEN-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.56
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 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline 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

2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 79042080
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 103877986
2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
CID 133331811
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
2-(ethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43750254
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 43718106) is 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is CUVGLBILMBCMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-11(10(2)16(3)15-9)8-14-12-6-4-5-7-13(12)17(18)19/h4-7,14H,8H2,1-3H3.
What are the key properties of 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 260.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43718106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).