1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole

C17H15BrN2O — CID 155517362

IUPAC1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
SMILESCOc1ccc(Br)cc1-c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C17H15BrN2O/c1-21-17-8-7-14(18)11-15(17)16-9-10-20(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyCKDAWQZFELTVAY-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.37
Rot. Bonds4

About 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole

1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole (PubChem CID 155517362) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
PubChem CID155517362
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
SMILESCOc1ccc(Br)cc1-c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C17H15BrN2O/c1-21-17-8-7-14(18)11-15(17)16-9-10-20(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyCKDAWQZFELTVAY-UHFFFAOYSA-N
XLogP4.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole?
The IUPAC name of 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole (CID 155517362) is 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole?
The canonical SMILES for 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole is COc1ccc(Br)cc1-c1ccn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole?
The InChIKey is CKDAWQZFELTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-21-17-8-7-14(18)11-15(17)16-9-10-20(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole?
1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole has a molecular weight of 343.22 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole is sourced from PubChem (CID 155517362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).