5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole

C17H15BrN2O2 — CID 135133032

IUPAC5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole
SMILESCOCOc1cccc(Br)c1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H15BrN2O2/c1-21-11-22-16-9-5-8-13(18)17(16)15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPWKJBYGDXFHJFS-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.49
Rot. Bonds5

About 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole

5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole (PubChem CID 135133032) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole
PubChem CID135133032
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole
SMILESCOCOc1cccc(Br)c1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H15BrN2O2/c1-21-11-22-16-9-5-8-13(18)17(16)15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPWKJBYGDXFHJFS-UHFFFAOYSA-N
XLogP4.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole?
The IUPAC name of 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole (CID 135133032) is 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole is COCOc1cccc(Br)c1-c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole?
The InChIKey is PWKJBYGDXFHJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-21-11-22-16-9-5-8-13(18)17(16)15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole?
5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole has a molecular weight of 359.22 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-6-(methoxymethoxy)phenyl]-3-phenyl-1H-pyrazole is sourced from PubChem (CID 135133032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).