3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline

C12H14N4O2 — CID 113274124

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2cccc(N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-4-3-5-11(13)6-10/h3-6H,7,13H2,1-2H3
InChIKeyMHTNKZLTZIJCJN-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.04
Rot. Bonds3

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline (PubChem CID 113274124) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
PubChem CID113274124
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2cccc(N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-4-3-5-11(13)6-10/h3-6H,7,13H2,1-2H3
InChIKeyMHTNKZLTZIJCJN-UHFFFAOYSA-N
XLogP2.04
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3,5-dimethyl-4-nitropyrazol-1-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

3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 17023252
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylpyridin-2-amine
CID 62466158
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 4867849
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline (CID 113274124) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline is Cc1nn(Cc2cccc(N)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline?
The InChIKey is MHTNKZLTZIJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-4-3-5-11(13)6-10/h3-6H,7,13H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline has a molecular weight of 246.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 113274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).