2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C13H16N4O3 — CID 79484853

IUPAC2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-20-7-6-14-8-10-9-15-16-13(10)11-4-2-3-5-12(11)17(18)19/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyHATQCMVSZGSIOS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.72
Rot. Bonds7

About 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 79484853) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID79484853
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-20-7-6-14-8-10-9-15-16-13(10)11-4-2-3-5-12(11)17(18)19/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyHATQCMVSZGSIOS-UHFFFAOYSA-N
XLogP1.72
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
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-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79484990
N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485192
[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methanamine
CID 79487590
N-[[5-(furan-2-yl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484773
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485564
N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484935
N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485108
4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79485589
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
N'-(2-methoxyethyl)-N'-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62843067
2-(2-bromo-3-nitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 114048927

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 79484853) is 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is COCCNCc1cn[nH]c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is HATQCMVSZGSIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-7-6-14-8-10-9-15-16-13(10)11-4-2-3-5-12(11)17(18)19/h2-5,9,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 276.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79484853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).