N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C13H14F2N4O2 — CID 103004862

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-18-10(3-5-17-18)2-4-16-8-9-6-13(19(20)21)12(15)7-11(9)14/h3,5-7,16H,2,4,8H2,1H3
InChIKeyCTEVJJYBXDGFPO-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.94
Rot. Bonds6

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 103004862) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID103004862
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-18-10(3-5-17-18)2-4-16-8-9-6-13(19(20)21)12(15)7-11(9)14/h3,5-7,16H,2,4,8H2,1H3
InChIKeyCTEVJJYBXDGFPO-UHFFFAOYSA-N
XLogP1.94
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine 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-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005720
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 104696049
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 103007831

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 103004862) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is CTEVJJYBXDGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-18-10(3-5-17-18)2-4-16-8-9-6-13(19(20)21)12(15)7-11(9)14/h3,5-7,16H,2,4,8H2,1H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 296.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 103004862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).