1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole

C14H16BrN3O2 — CID 82693026

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
SMILESCCc1cc(CC)n(Cc2ccc(Br)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16BrN3O2/c1-3-11-8-12(4-2)17(16-11)9-10-5-6-13(15)14(7-10)18(19)20/h5-8H,3-4,9H2,1-2H3
InChIKeySXHDVWOZLWJHNO-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.73
Rot. Bonds5

About 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole

1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole (PubChem CID 82693026) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
PubChem CID82693026
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole
SMILESCCc1cc(CC)n(Cc2ccc(Br)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16BrN3O2/c1-3-11-8-12(4-2)17(16-11)9-10-5-6-13(15)14(7-10)18(19)20/h5-8H,3-4,9H2,1-2H3
InChIKeySXHDVWOZLWJHNO-UHFFFAOYSA-N
XLogP3.73
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole 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-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
3,5-diethyl-1-[2-(2-nitrophenyl)ethyl]pyrazole
CID 82700258
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395531
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
[3-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 82691975
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole (CID 82693026) is 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole is CCc1cc(CC)n(Cc2ccc(Br)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole?
The InChIKey is SXHDVWOZLWJHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-11-8-12(4-2)17(16-11)9-10-5-6-13(15)14(7-10)18(19)20/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole?
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole has a molecular weight of 338.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-diethylpyrazole is sourced from PubChem (CID 82693026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).