2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

C18H13F3N4 — CID 162661835

IUPAC2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCn1cc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1
InChIInChI=1S/C18H13F3N4/c1-25-10-13(9-22-25)11-2-4-12(5-3-11)17-23-15-7-6-14(18(19,20)21)8-16(15)24-17/h2-10H,1H3,(H,23,24)
InChIKeyKGJQZBYMVVTBJF-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.65
Rot. Bonds2

About 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 162661835) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID162661835
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCn1cc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1
InChIInChI=1S/C18H13F3N4/c1-25-10-13(9-22-25)11-2-4-12(5-3-11)17-23-15-7-6-14(18(19,20)21)8-16(15)24-17/h2-10H,1H3,(H,23,24)
InChIKeyKGJQZBYMVVTBJF-UHFFFAOYSA-N
XLogP4.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 162661835) is 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole is Cn1cc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cn1.
What is the InChIKey of 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is KGJQZBYMVVTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c1-25-10-13(9-22-25)11-2-4-12(5-3-11)17-23-15-7-6-14(18(19,20)21)8-16(15)24-17/h2-10H,1H3,(H,23,24).
What are the key properties of 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 342.32 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrazol-4-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 162661835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).