4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole

C30H23BrN4S — CID 3008773

IUPAC4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C30H23BrN4S/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)36-28/h3-19H,1-2H3
InChIKeyRVUVMAREUQYHPY-UHFFFAOYSA-N
MW551.51 g/mol
LogP8.50
Rot. Bonds5

About 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole

4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole (PubChem CID 3008773) has the molecular formula C30H23BrN4S and a molecular weight of 551.51 g/mol. Its IUPAC name is 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole
PubChem CID3008773
Molecular FormulaC30H23BrN4S
Molecular Weight551.51 g/mol
Exact Mass550.08
IUPAC Name4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C30H23BrN4S/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)36-28/h3-19H,1-2H3
InChIKeyRVUVMAREUQYHPY-UHFFFAOYSA-N
XLogP8.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole?
The IUPAC name of 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole (CID 3008773) is 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole.
What is the SMILES notation for 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole?
The canonical SMILES for 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole is Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)n(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole?
The InChIKey is RVUVMAREUQYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4S/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)36-28/h3-19H,1-2H3.
What are the key properties of 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole?
4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole has a molecular weight of 551.51 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(4-methylphenyl)pyrazol-5-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole is sourced from PubChem (CID 3008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).