5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole

C12H10Br2FN3O3 — CID 107089446

IUPAC5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1CBr
InChIInChI=1S/C12H10Br2FN3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyPSNHNXBIEFOLFS-UHFFFAOYSA-N
MW423.04 g/mol
LogP4.23
Rot. Bonds4

About 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole

5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole (PubChem CID 107089446) has the molecular formula C12H10Br2FN3O3 and a molecular weight of 423.04 g/mol. Its IUPAC name is 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
PubChem CID107089446
Molecular FormulaC12H10Br2FN3O3
Molecular Weight423.04 g/mol
Exact Mass420.91
IUPAC Name5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1CBr
InChIInChI=1S/C12H10Br2FN3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyPSNHNXBIEFOLFS-UHFFFAOYSA-N
XLogP4.23
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 54.23
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

4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 103483958
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole (CID 107089446) is 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1CBr.
What is the InChIKey of 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole?
The InChIKey is PSNHNXBIEFOLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FN3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3.
What are the key properties of 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole?
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole has a molecular weight of 423.04 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 107089446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).