5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole

C12H12BrN3O3 — CID 43554100

IUPAC5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)c(Br)c1
InChIInChI=1S/C12H12BrN3O3/c1-7-4-5-10(9(13)6-7)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3
InChIKeyAQDUXWCZYWLJTM-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.50
Rot. Bonds3

About 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole

5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole (PubChem CID 43554100) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
PubChem CID43554100
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)c(Br)c1
InChIInChI=1S/C12H12BrN3O3/c1-7-4-5-10(9(13)6-7)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3
InChIKeyAQDUXWCZYWLJTM-UHFFFAOYSA-N
XLogP3.50
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole (CID 43554100) is 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole is Cc1ccc(Oc2c([N+](=O)[O-])c(C)nn2C)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The InChIKey is AQDUXWCZYWLJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-7-4-5-10(9(13)6-7)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3.
What are the key properties of 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole has a molecular weight of 326.15 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 43554100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).