3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole

C22H17BrN2O — CID 71713430

IUPAC3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cc(-c3cccc(Br)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H17BrN2O/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-15H,1H3
InChIKeyHSZFTRZPBQXAOH-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.98
Rot. Bonds4

About 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole

3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole (PubChem CID 71713430) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
PubChem CID71713430
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cc(-c3cccc(Br)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H17BrN2O/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-15H,1H3
InChIKeyHSZFTRZPBQXAOH-UHFFFAOYSA-N
XLogP5.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole?
The IUPAC name of 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole (CID 71713430) is 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole is COc1ccc(-c2cc(-c3cccc(Br)c3)nn2-c2ccccc2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole?
The InChIKey is HSZFTRZPBQXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O/c1-26-20-12-10-16(11-13-20)22-15-21(17-6-5-7-18(23)14-17)24-25(22)19-8-3-2-4-9-19/h2-15H,1H3.
What are the key properties of 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole?
3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole has a molecular weight of 405.30 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole is sourced from PubChem (CID 71713430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).