methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate

C19H13BrN2O3 — CID 155541114

IUPACmethyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc3cc(Br)ccc3o2)n(-c2ccccc2)n1
InChIInChI=1S/C19H13BrN2O3/c1-24-19(23)15-11-16(22(21-15)14-5-3-2-4-6-14)18-10-12-9-13(20)7-8-17(12)25-18/h2-11H,1H3
InChIKeyZLYGYLJTKYNTRU-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.83
Rot. Bonds3

About methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate

methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate (PubChem CID 155541114) has the molecular formula C19H13BrN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
PubChem CID155541114
Molecular FormulaC19H13BrN2O3
Molecular Weight397.23 g/mol
Exact Mass396.01
IUPAC Namemethyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc3cc(Br)ccc3o2)n(-c2ccccc2)n1
InChIInChI=1S/C19H13BrN2O3/c1-24-19(23)15-11-16(22(21-15)14-5-3-2-4-6-14)18-10-12-9-13(20)7-8-17(12)25-18/h2-11H,1H3
InChIKeyZLYGYLJTKYNTRU-UHFFFAOYSA-N
XLogP4.83
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate (CID 155541114) is methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(-c2cc3cc(Br)ccc3o2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZLYGYLJTKYNTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3/c1-24-19(23)15-11-16(22(21-15)14-5-3-2-4-6-14)18-10-12-9-13(20)7-8-17(12)25-18/h2-11H,1H3.
What are the key properties of methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 397.23 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromo-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 155541114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).