2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine

C11H11BrN4O2 — CID 116818595

IUPAC2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
SMILESNCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C11H11BrN4O2/c12-10-7-15(14-11(10)5-6-13)8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6,13H2
InChIKeyZQYGKBMMSCQKRG-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine

2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine (PubChem CID 116818595) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
PubChem CID116818595
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
SMILESNCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C11H11BrN4O2/c12-10-7-15(14-11(10)5-6-13)8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6,13H2
InChIKeyZQYGKBMMSCQKRG-UHFFFAOYSA-N
XLogP2.04
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.04
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

2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine
CID 116818567
2-[4-bromo-1-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 116818582
2-[6-nitro-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]ethanamine
CID 28912800
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 170993142
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
1-(4-nitrophenyl)-3-pyridin-4-ylpyrazol-4-amine
CID 83205383
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine?
The IUPAC name of 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine (CID 116818595) is 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine is NCCc1nn(-c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine?
The InChIKey is ZQYGKBMMSCQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-10-7-15(14-11(10)5-6-13)8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6,13H2.
What are the key properties of 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine?
2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine has a molecular weight of 311.14 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine is sourced from PubChem (CID 116818595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).