N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

C13H15BrN4O2 — CID 114381510

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCCn1cccn1
InChIInChI=1S/C13H15BrN4O2/c14-12-4-3-11(13(9-12)18(19)20)10-15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,10H2
InChIKeyYKDZPCFSRQMKMI-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.73
Rot. Bonds7

About N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 114381510) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID114381510
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCCn1cccn1
InChIInChI=1S/C13H15BrN4O2/c14-12-4-3-11(13(9-12)18(19)20)10-15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,10H2
InChIKeyYKDZPCFSRQMKMI-UHFFFAOYSA-N
XLogP2.73
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.73
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

3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115580177
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 114381510) is N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is O=[N+]([O-])c1cc(Br)ccc1CNCCCn1cccn1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is YKDZPCFSRQMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c14-12-4-3-11(13(9-12)18(19)20)10-15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,10H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 339.19 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 114381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).