5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole

C23H21BrCl2N2 — CID 142218704

IUPAC5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(C=C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrCl2N2/c1-15-21(13-16-5-3-2-4-6-16)27-28(22-12-11-19(25)14-20(22)26)23(15)17-7-9-18(24)10-8-17/h7-14H,2-6H2,1H3
InChIKeyLQIPKHOLSDJJLK-UHFFFAOYSA-N
MW476.25 g/mol
LogP8.26
Rot. Bonds3

About 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole

5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (PubChem CID 142218704) has the molecular formula C23H21BrCl2N2 and a molecular weight of 476.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
PubChem CID142218704
Molecular FormulaC23H21BrCl2N2
Molecular Weight476.25 g/mol
Exact Mass474.03
IUPAC Name5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(C=C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrCl2N2/c1-15-21(13-16-5-3-2-4-6-16)27-28(22-12-11-19(25)14-20(22)26)23(15)17-7-9-18(24)10-8-17/h7-14H,2-6H2,1H3
InChIKeyLQIPKHOLSDJJLK-UHFFFAOYSA-N
XLogP8.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.25
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The IUPAC name of 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (CID 142218704) is 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is Cc1c(C=C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The InChIKey is LQIPKHOLSDJJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2/c1-15-21(13-16-5-3-2-4-6-16)27-28(22-12-11-19(25)14-20(22)26)23(15)17-7-9-18(24)10-8-17/h7-14H,2-6H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole has a molecular weight of 476.25 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 142218704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).