4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

C20H14Br2N2O2S2 — CID 141164293

IUPAC4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(Br)cnn3-c3ccccc3Br)s2)c1
InChIInChI=1S/C20H14Br2N2O2S2/c1-28(25,26)14-6-4-5-13(11-14)18-9-10-19(27-18)20-16(22)12-23-24(20)17-8-3-2-7-15(17)21/h2-12H,1H3
InChIKeyFMNNWXBKWDXJBN-UHFFFAOYSA-N
MW538.29 g/mol
LogP6.20
Rot. Bonds4

About 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (PubChem CID 141164293) has the molecular formula C20H14Br2N2O2S2 and a molecular weight of 538.29 g/mol. Its IUPAC name is 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
PubChem CID141164293
Molecular FormulaC20H14Br2N2O2S2
Molecular Weight538.29 g/mol
Exact Mass535.89
IUPAC Name4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(Br)cnn3-c3ccccc3Br)s2)c1
InChIInChI=1S/C20H14Br2N2O2S2/c1-28(25,26)14-6-4-5-13(11-14)18-9-10-19(27-18)20-16(22)12-23-24(20)17-8-3-2-7-15(17)21/h2-12H,1H3
InChIKeyFMNNWXBKWDXJBN-UHFFFAOYSA-N
XLogP6.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.29
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The IUPAC name of 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (CID 141164293) is 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The canonical SMILES for 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3c(Br)cnn3-c3ccccc3Br)s2)c1.
What is the InChIKey of 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The InChIKey is FMNNWXBKWDXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2O2S2/c1-28(25,26)14-6-4-5-13(11-14)18-9-10-19(27-18)20-16(22)12-23-24(20)17-8-3-2-7-15(17)21/h2-12H,1H3.
What are the key properties of 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole has a molecular weight of 538.29 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 141164293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).