3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole

C11H9Br2N3O2 — CID 114692531

IUPAC3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2nc(Br)cc2Br)cc1
InChIInChI=1S/C11H9Br2N3O2/c12-10-7-11(13)15(14-10)6-5-8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6H2
InChIKeyNDTQWJXVDVPONK-UHFFFAOYSA-N
MW375.02 g/mol
LogP3.56
Rot. Bonds4

About 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole

3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole (PubChem CID 114692531) has the molecular formula C11H9Br2N3O2 and a molecular weight of 375.02 g/mol. Its IUPAC name is 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
PubChem CID114692531
Molecular FormulaC11H9Br2N3O2
Molecular Weight375.02 g/mol
Exact Mass372.91
IUPAC Name3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2nc(Br)cc2Br)cc1
InChIInChI=1S/C11H9Br2N3O2/c12-10-7-11(13)15(14-10)6-5-8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6H2
InChIKeyNDTQWJXVDVPONK-UHFFFAOYSA-N
XLogP3.56
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 53.56
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'}

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Related Compounds

4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
CID 114386384
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
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CID 10536901
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole
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1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
CID 44889994

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The IUPAC name of 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole (CID 114692531) is 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole.
What is the SMILES notation for 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The canonical SMILES for 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole is O=[N+]([O-])c1ccc(CCn2nc(Br)cc2Br)cc1.
What is the InChIKey of 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The InChIKey is NDTQWJXVDVPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O2/c12-10-7-11(13)15(14-10)6-5-8-1-3-9(4-2-8)16(17)18/h1-4,7H,5-6H2.
What are the key properties of 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole?
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole has a molecular weight of 375.02 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole is sourced from PubChem (CID 114692531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).