N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C13H15FN4O2 — CID 103005720

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-17-12(5-7-16-17)4-6-15-9-10-8-11(14)2-3-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyAHPSIIVBQHYPBO-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.80
Rot. Bonds6

About N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 103005720) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID103005720
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-17-12(5-7-16-17)4-6-15-9-10-8-11(14)2-3-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3
InChIKeyAHPSIIVBQHYPBO-UHFFFAOYSA-N
XLogP1.80
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.80
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'}

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Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004862
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
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-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 103005720) is N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is AHPSIIVBQHYPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-17-12(5-7-16-17)4-6-15-9-10-8-11(14)2-3-13(10)18(19)20/h2-3,5,7-8,15H,4,6,9H2,1H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 278.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 103005720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).