1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

C14H17BrN4O2 — CID 114382579

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17BrN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-4-5-13(15)6-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyFGWBYXFKWGORMJ-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 114382579) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID114382579
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17BrN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-4-5-13(15)6-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3
InChIKeyFGWBYXFKWGORMJ-UHFFFAOYSA-N
XLogP3.27
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.27
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-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
1-[(4-bromo-2-nitrophenyl)methyl]-4-iodopyrazole
CID 114382335
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
CID 114382712

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (CID 114382579) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1cnn(Cc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is FGWBYXFKWGORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-3-16-10(2)12-7-17-18(9-12)8-11-4-5-13(15)6-14(11)19(20)21/h4-7,9-10,16H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 353.22 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 114382579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).