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

C24H18F3N5O — CID 146485441

IUPAC2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccncc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,11-14,31H,5,10H2,(H,29,30)
InChIKeyHUMUOLTZNWXUKW-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.91
Rot. Bonds5

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

2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 146485441) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID146485441
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccncc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,11-14,31H,5,10H2,(H,29,30)
InChIKeyHUMUOLTZNWXUKW-UHFFFAOYSA-N
XLogP4.91
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 146485441) is 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(CCc2ccncc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is HUMUOLTZNWXUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,11-14,31H,5,10H2,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 449.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146485441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).