1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole

C20H15BrCl2N4S — CID 156757021

IUPAC1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole
SMILESCSc1nn(Cc2ccc(Br)cc2)c(-c2ccc(Cl)c(Cl)c2)c1-n1ccnc1
InChIInChI=1S/C20H15BrCl2N4S/c1-28-20-19(26-9-8-24-12-26)18(14-4-7-16(22)17(23)10-14)27(25-20)11-13-2-5-15(21)6-3-13/h2-10,12H,11H2,1H3
InChIKeyMSDLHVNWRKHSJC-UHFFFAOYSA-N
MW494.25 g/mol
LogP6.58
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole

1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole (PubChem CID 156757021) has the molecular formula C20H15BrCl2N4S and a molecular weight of 494.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole
PubChem CID156757021
Molecular FormulaC20H15BrCl2N4S
Molecular Weight494.25 g/mol
Exact Mass491.96
IUPAC Name1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole
SMILESCSc1nn(Cc2ccc(Br)cc2)c(-c2ccc(Cl)c(Cl)c2)c1-n1ccnc1
InChIInChI=1S/C20H15BrCl2N4S/c1-28-20-19(26-9-8-24-12-26)18(14-4-7-16(22)17(23)10-14)27(25-20)11-13-2-5-15(21)6-3-13/h2-10,12H,11H2,1H3
InChIKeyMSDLHVNWRKHSJC-UHFFFAOYSA-N
XLogP6.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.25
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole (CID 156757021) is 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole is CSc1nn(Cc2ccc(Br)cc2)c(-c2ccc(Cl)c(Cl)c2)c1-n1ccnc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole?
The InChIKey is MSDLHVNWRKHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4S/c1-28-20-19(26-9-8-24-12-26)18(14-4-7-16(22)17(23)10-14)27(25-20)11-13-2-5-15(21)6-3-13/h2-10,12H,11H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole?
1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole has a molecular weight of 494.25 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole is sourced from PubChem (CID 156757021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).