1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine

C13H15BrN4O2 — CID 115989333

IUPAC1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)cc1CNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9-11(8-17(2)16-9)7-15-6-10-5-12(14)3-4-13(10)18(19)20/h3-5,8,15H,6-7H2,1-2H3
InChIKeyPVFVEAZSMSBQNW-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.69
Rot. Bonds5

About 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine

1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 115989333) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID115989333
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)cc1CNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9-11(8-17(2)16-9)7-15-6-10-5-12(14)3-4-13(10)18(19)20/h3-5,8,15H,6-7H2,1-2H3
InChIKeyPVFVEAZSMSBQNW-UHFFFAOYSA-N
XLogP2.69
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine 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

1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
1-(5-bromo-2-pyridinyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112668648
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112670930
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 115989525
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 115991964
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine (CID 115989333) is 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)cc1CNCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is PVFVEAZSMSBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9-11(8-17(2)16-9)7-15-6-10-5-12(14)3-4-13(10)18(19)20/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 339.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 115989333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).