N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine

C8H12N4O2 — CID 103071513

IUPACN-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H12N4O2/c1-7(3-9-2)5-11-6-8(4-10-11)12(13)14/h4,6,9H,1,3,5H2,2H3
InChIKeyXJTROIQZHLPCIY-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.57
Rot. Bonds5

About N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine

N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103071513) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103071513
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC NameN-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H12N4O2/c1-7(3-9-2)5-11-6-8(4-10-11)12(13)14/h4,6,9H,1,3,5H2,2H3
InChIKeyXJTROIQZHLPCIY-UHFFFAOYSA-N
XLogP0.57
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine 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-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine (CID 103071513) is N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine is C=C(CNC)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is XJTROIQZHLPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-7(3-9-2)5-11-6-8(4-10-11)12(13)14/h4,6,9H,1,3,5H2,2H3.
What are the key properties of N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 196.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).