5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane

C26H23BrCl2N2 — CID 142218695

IUPAC5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane
SMILESCC.Cc1c(/C=C/c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H17BrCl2N2.C2H6/c1-16-22(13-7-17-5-3-2-4-6-17)28-29(23-14-12-20(26)15-21(23)27)24(16)18-8-10-19(25)11-9-18;1-2/h2-15H,1H3;1-2H3/b13-7+;
InChIKeyCVGVKNYHQWYBPE-FTPOTTDRSA-N
MW514.29 g/mol
LogP9.11
Rot. Bonds4

About 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane

5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane (PubChem CID 142218695) has the molecular formula C26H23BrCl2N2 and a molecular weight of 514.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane
PubChem CID142218695
Molecular FormulaC26H23BrCl2N2
Molecular Weight514.29 g/mol
Exact Mass512.04
IUPAC Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane
SMILESCC.Cc1c(/C=C/c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H17BrCl2N2.C2H6/c1-16-22(13-7-17-5-3-2-4-6-17)28-29(23-14-12-20(26)15-21(23)27)24(16)18-8-10-19(25)11-9-18;1-2/h2-15H,1H3;1-2H3/b13-7+;
InChIKeyCVGVKNYHQWYBPE-FTPOTTDRSA-N
XLogP9.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.29
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane?
The IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane (CID 142218695) is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane?
The canonical SMILES for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane is CC.Cc1c(/C=C/c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane?
The InChIKey is CVGVKNYHQWYBPE-FTPOTTDRSA-N. The full InChI is InChI=1S/C24H17BrCl2N2.C2H6/c1-16-22(13-7-17-5-3-2-4-6-17)28-29(23-14-12-20(26)15-21(23)27)24(16)18-8-10-19(25)11-9-18;1-2/h2-15H,1H3;1-2H3/b13-7+;.
What are the key properties of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane?
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane has a molecular weight of 514.29 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-[(E)-2-phenylethenyl]pyrazole;ethane is sourced from PubChem (CID 142218695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).