1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole

C20H13BrClF3N4 — CID 90424064

IUPAC1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1-c1ccnn1-c1ccccc1Cl
InChIInChI=1S/C20H13BrClF3N4/c1-12-27-19(20(23,24)25)11-28(12)16-7-6-13(21)10-14(16)17-8-9-26-29(17)18-5-3-2-4-15(18)22/h2-11H,1H3
InChIKeyJZQJDKUSDHNDLN-UHFFFAOYSA-N
MW481.70 g/mol
LogP6.47
Rot. Bonds3

About 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole

1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole (PubChem CID 90424064) has the molecular formula C20H13BrClF3N4 and a molecular weight of 481.70 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole
PubChem CID90424064
Molecular FormulaC20H13BrClF3N4
Molecular Weight481.70 g/mol
Exact Mass480.00
IUPAC Name1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1-c1ccnn1-c1ccccc1Cl
InChIInChI=1S/C20H13BrClF3N4/c1-12-27-19(20(23,24)25)11-28(12)16-7-6-13(21)10-14(16)17-8-9-26-29(17)18-5-3-2-4-15(18)22/h2-11H,1H3
InChIKeyJZQJDKUSDHNDLN-UHFFFAOYSA-N
XLogP6.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole (CID 90424064) is 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole is Cc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1-c1ccnn1-c1ccccc1Cl.
What is the InChIKey of 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is JZQJDKUSDHNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClF3N4/c1-12-27-19(20(23,24)25)11-28(12)16-7-6-13(21)10-14(16)17-8-9-26-29(17)18-5-3-2-4-15(18)22/h2-11H,1H3.
What are the key properties of 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole?
1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 481.70 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(2-chlorophenyl)pyrazol-3-yl]phenyl]-2-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 90424064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).