4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole

C12H11Br2N3O3 — CID 46832211

IUPAC4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole
SMILESCn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCCBr
InChIInChI=1S/C12H11Br2N3O3/c1-16-12(10(14)7-15-16)9-6-8(17(18)19)2-3-11(9)20-5-4-13/h2-3,6-7H,4-5H2,1H3
InChIKeyDLALGFKYCDVAAV-UHFFFAOYSA-N
MW405.05 g/mol
LogP3.53
Rot. Bonds5

About 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole

4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole (PubChem CID 46832211) has the molecular formula C12H11Br2N3O3 and a molecular weight of 405.05 g/mol. Its IUPAC name is 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole
PubChem CID46832211
Molecular FormulaC12H11Br2N3O3
Molecular Weight405.05 g/mol
Exact Mass402.92
IUPAC Name4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole
SMILESCn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCCBr
InChIInChI=1S/C12H11Br2N3O3/c1-16-12(10(14)7-15-16)9-6-8(17(18)19)2-3-11(9)20-5-4-13/h2-3,6-7H,4-5H2,1H3
InChIKeyDLALGFKYCDVAAV-UHFFFAOYSA-N
XLogP3.53
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
CID 87801734
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene
CID 150088764
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
CID 163276963
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole (CID 46832211) is 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole is Cn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCCBr.
What is the InChIKey of 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole?
The InChIKey is DLALGFKYCDVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O3/c1-16-12(10(14)7-15-16)9-6-8(17(18)19)2-3-11(9)20-5-4-13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole?
4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole has a molecular weight of 405.05 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole is sourced from PubChem (CID 46832211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).