5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole

C18H12BrF3N4O — CID 136929736

IUPAC5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1ccc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc1
InChIInChI=1S/C18H12BrF3N4O/c1-27-10-4-2-9(3-5-10)13-8-16(26-25-13)17-23-14-6-11(18(20,21)22)12(19)7-15(14)24-17/h2-8H,1H3,(H,23,24)(H,25,26)
InChIKeyZXZKALZBKWMRLS-UHFFFAOYSA-N
MW437.22 g/mol
LogP5.41
Rot. Bonds3

About 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole

5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 136929736) has the molecular formula C18H12BrF3N4O and a molecular weight of 437.22 g/mol. Its IUPAC name is 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID136929736
Molecular FormulaC18H12BrF3N4O
Molecular Weight437.22 g/mol
Exact Mass436.01
IUPAC Name5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1ccc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc1
InChIInChI=1S/C18H12BrF3N4O/c1-27-10-4-2-9(3-5-10)13-8-16(26-25-13)17-23-14-6-11(18(20,21)22)12(19)7-15(14)24-17/h2-8H,1H3,(H,23,24)(H,25,26)
InChIKeyZXZKALZBKWMRLS-UHFFFAOYSA-N
XLogP5.41
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.22
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 136929736) is 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole is COc1ccc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc1.
What is the InChIKey of 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is ZXZKALZBKWMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O/c1-27-10-4-2-9(3-5-10)13-8-16(26-25-13)17-23-14-6-11(18(20,21)22)12(19)7-15(14)24-17/h2-8H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 437.22 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 136929736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).