3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole

C29H21BrN4S — CID 3008772

IUPAC3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H21BrN4S/c1-20-12-14-21(15-13-20)25-18-26(34(31-25)23-10-6-3-7-11-23)24-19-33(22-8-4-2-5-9-22)32-29(24)27-16-17-28(30)35-27/h2-19H,1H3
InChIKeyIMVPUVNYLFNQMG-UHFFFAOYSA-N
MW537.49 g/mol
LogP8.19
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole

3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole (PubChem CID 3008772) has the molecular formula C29H21BrN4S and a molecular weight of 537.49 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole
PubChem CID3008772
Molecular FormulaC29H21BrN4S
Molecular Weight537.49 g/mol
Exact Mass536.07
IUPAC Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H21BrN4S/c1-20-12-14-21(15-13-20)25-18-26(34(31-25)23-10-6-3-7-11-23)24-19-33(22-8-4-2-5-9-22)32-29(24)27-16-17-28(30)35-27/h2-19H,1H3
InChIKeyIMVPUVNYLFNQMG-UHFFFAOYSA-N
XLogP8.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole (CID 3008772) is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole is Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole?
The InChIKey is IMVPUVNYLFNQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4S/c1-20-12-14-21(15-13-20)25-18-26(34(31-25)23-10-6-3-7-11-23)24-19-33(22-8-4-2-5-9-22)32-29(24)27-16-17-28(30)35-27/h2-19H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole has a molecular weight of 537.49 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).