5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole

C28H20BrCl3N4S — CID 91151274

About 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole

5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole (PubChem CID 91151274) has the molecular formula C28H20BrCl3N4S and a molecular weight of 630.83 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole
• PubChem CID: 91151274
• Molecular Formula: C28H20BrCl3N4S
• Molecular Weight: 630.83 g/mol
• Exact Mass: 627.97
• IUPAC Name: 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole
• SMILES: CSc1c(-c2cc(C3(c4ccc(Cl)cc4)CC3)[nH]n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C28H20BrCl3N4S/c1-37-27-25(22-15-24(34-33-22)28(12-13-28)17-4-8-19(30)9-5-17)35-36(23-11-10-20(31)14-21(23)32)26(27)16-2-6-18(29)7-3-16/h2-11,14-15H,12-13H2,1H3,(H,33,34)
• InChIKey: NWLTZATUHWVLGA-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole?

The IUPAC name of 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole (CID 91151274) is 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole.

What is the SMILES notation for 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole?

The canonical SMILES for 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole is CSc1c(-c2cc(C3(c4ccc(Cl)cc4)CC3)[nH]n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole?

The InChIKey is NWLTZATUHWVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrCl3N4S/c1-37-27-25(22-15-24(34-33-22)28(12-13-28)17-4-8-19(30)9-5-17)35-36(23-11-10-20(31)14-21(23)32)26(27)16-2-6-18(29)7-3-16/h2-11,14-15H,12-13H2,1H3,(H,33,34).

What are the key properties of 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole?

5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole has a molecular weight of 630.83 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1H-pyrazol-3-yl]-1-(2,4-dichlorophenyl)-4-methylsulfanylpyrazole is sourced from PubChem (CID 91151274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).