2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C25H18F4N4O — CID 155925824

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18F4N4O/c26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)25(27,28)29)32-33(23(19)34)24-30-20-3-1-2-4-21(20)31-24/h1-6,8-13,32H,7,14H2,(H,30,31)
InChIKeyHOXUMNZAPWTWHL-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.65
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 155925824) has the molecular formula C25H18F4N4O and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID155925824
Molecular FormulaC25H18F4N4O
Molecular Weight466.44 g/mol
Exact Mass466.14
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18F4N4O/c26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)25(27,28)29)32-33(23(19)34)24-30-20-3-1-2-4-21(20)31-24/h1-6,8-13,32H,7,14H2,(H,30,31)
InChIKeyHOXUMNZAPWTWHL-UHFFFAOYSA-N
XLogP5.65
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 155925824) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is HOXUMNZAPWTWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O/c26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)25(27,28)29)32-33(23(19)34)24-30-20-3-1-2-4-21(20)31-24/h1-6,8-13,32H,7,14H2,(H,30,31).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 466.44 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155925824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).