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

C23H17F3N6O — CID 146568889

IUPAC2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccccn2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)14-8-11-19(28-13-14)20-16(10-9-15-5-3-4-12-27-15)21(33)32(31-20)22-29-17-6-1-2-7-18(17)30-22/h1-8,11-13,31H,9-10H2,(H,29,30)
InChIKeyPHYLFUJCFPGFIJ-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.30
Rot. Bonds5

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

2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 146568889) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID146568889
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccccn2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17F3N6O/c24-23(25,26)14-8-11-19(28-13-14)20-16(10-9-15-5-3-4-12-27-15)21(33)32(31-20)22-29-17-6-1-2-7-18(17)30-22/h1-8,11-13,31H,9-10H2,(H,29,30)
InChIKeyPHYLFUJCFPGFIJ-UHFFFAOYSA-N
XLogP4.30
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 146568889) is 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is O=c1c(CCc2ccccn2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is PHYLFUJCFPGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c24-23(25,26)14-8-11-19(28-13-14)20-16(10-9-15-5-3-4-12-27-15)21(33)32(31-20)22-29-17-6-1-2-7-18(17)30-22/h1-8,11-13,31H,9-10H2,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 450.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).