1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine

C12H13BrN4O2 — CID 114381467

IUPAC1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13BrN4O2/c1-16-5-4-11(15-16)8-14-7-9-2-3-10(13)6-12(9)17(18)19/h2-6,14H,7-8H2,1H3
InChIKeyNLKKVBNRASYKCQ-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.38
Rot. Bonds5

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

1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine (PubChem CID 114381467) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
PubChem CID114381467
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13BrN4O2/c1-16-5-4-11(15-16)8-14-7-9-2-3-10(13)6-12(9)17(18)19/h2-6,14H,7-8H2,1H3
InChIKeyNLKKVBNRASYKCQ-UHFFFAOYSA-N
XLogP2.38
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.38
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'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine (CID 114381467) is 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine is Cn1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The InChIKey is NLKKVBNRASYKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-16-5-4-11(15-16)8-14-7-9-2-3-10(13)6-12(9)17(18)19/h2-6,14H,7-8H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine has a molecular weight of 325.17 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 114381467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).