5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole

C11H18BrN3O3 — CID 66012350

IUPAC5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCOCC(Br)Cc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H18BrN3O3/c1-7(2)10-11(15(16)17)9(14(3)13-10)5-8(12)6-18-4/h7-8H,5-6H2,1-4H3
InChIKeyFLMCDVFGETUBIA-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.40
Rot. Bonds6

About 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole

5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66012350) has the molecular formula C11H18BrN3O3 and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
PubChem CID66012350
Molecular FormulaC11H18BrN3O3
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCOCC(Br)Cc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H18BrN3O3/c1-7(2)10-11(15(16)17)9(14(3)13-10)5-8(12)6-18-4/h7-8H,5-6H2,1-4H3
InChIKeyFLMCDVFGETUBIA-UHFFFAOYSA-N
XLogP2.40
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (CID 66012350) is 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole is COCC(Br)Cc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is FLMCDVFGETUBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O3/c1-7(2)10-11(15(16)17)9(14(3)13-10)5-8(12)6-18-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 320.19 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66012350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).