4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole

C11H9BrN4O4 — CID 61193887

IUPAC4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9BrN4O4/c12-10-7-14(13-11(10)16(19)20)6-5-8-1-3-9(4-2-8)15(17)18/h1-4,7H,5-6H2
InChIKeyMDDVRYMJWJNTDN-UHFFFAOYSA-N
MW341.12 g/mol
LogP2.70
Rot. Bonds5

About 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole

4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole (PubChem CID 61193887) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
PubChem CID61193887
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Name4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccc(CCn2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9BrN4O4/c12-10-7-14(13-11(10)16(19)20)6-5-8-1-3-9(4-2-8)15(17)18/h1-4,7H,5-6H2
InChIKeyMDDVRYMJWJNTDN-UHFFFAOYSA-N
XLogP2.70
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole (CID 61193887) is 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole is O=[N+]([O-])c1ccc(CCn2cc(Br)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
The InChIKey is MDDVRYMJWJNTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c12-10-7-14(13-11(10)16(19)20)6-5-8-1-3-9(4-2-8)15(17)18/h1-4,7H,5-6H2.
What are the key properties of 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole?
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole has a molecular weight of 341.12 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole is sourced from PubChem (CID 61193887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).