1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole

C14H16BrN3O2 — CID 107085900

IUPAC1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
SMILESCCc1c(C)nn(-c2ccc([N+](=O)[O-])cc2CBr)c1C
InChIInChI=1S/C14H16BrN3O2/c1-4-13-9(2)16-17(10(13)3)14-6-5-12(18(19)20)7-11(14)8-15/h5-7H,4,8H2,1-3H3
InChIKeyAJARZICLNHTJDN-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole

1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole (PubChem CID 107085900) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
PubChem CID107085900
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
SMILESCCc1c(C)nn(-c2ccc([N+](=O)[O-])cc2CBr)c1C
InChIInChI=1S/C14H16BrN3O2/c1-4-13-9(2)16-17(10(13)3)14-6-5-12(18(19)20)7-11(14)8-15/h5-7H,4,8H2,1-3H3
InChIKeyAJARZICLNHTJDN-UHFFFAOYSA-N
XLogP3.85
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
CID 80749088
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857177
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 82797008
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 61237598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole (CID 107085900) is 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole is CCc1c(C)nn(-c2ccc([N+](=O)[O-])cc2CBr)c1C.
What is the InChIKey of 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole?
The InChIKey is AJARZICLNHTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-4-13-9(2)16-17(10(13)3)14-6-5-12(18(19)20)7-11(14)8-15/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole?
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole has a molecular weight of 338.21 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole is sourced from PubChem (CID 107085900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).