3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

C24H21BrN4O2S2 — CID 3008769

IUPAC3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C24H21BrN4O2S2/c1-16-8-10-17(11-9-16)20-14-21(29(26-20)33(2,30)31)19-15-28(18-6-4-3-5-7-18)27-24(19)22-12-13-23(25)32-22/h3-13,15,21H,14H2,1-2H3
InChIKeySTLZZGASHQQFIQ-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.78
Rot. Bonds5

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

3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 3008769) has the molecular formula C24H21BrN4O2S2 and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID3008769
Molecular FormulaC24H21BrN4O2S2
Molecular Weight541.50 g/mol
Exact Mass540.03
IUPAC Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C24H21BrN4O2S2/c1-16-8-10-17(11-9-16)20-14-21(29(26-20)33(2,30)31)19-15-28(18-6-4-3-5-7-18)27-24(19)22-12-13-23(25)32-22/h3-13,15,21H,14H2,1-2H3
InChIKeySTLZZGASHQQFIQ-UHFFFAOYSA-N
XLogP5.78
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 3008769) is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is STLZZGASHQQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S2/c1-16-8-10-17(11-9-16)20-14-21(29(26-20)33(2,30)31)19-15-28(18-6-4-3-5-7-18)27-24(19)22-12-13-23(25)32-22/h3-13,15,21H,14H2,1-2H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 541.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).