2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one

C25H23FN6O — CID 146568861

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30)
InChIKeyPSDLLNCAZOMFCC-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.65
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one (PubChem CID 146568861) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one
PubChem CID146568861
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30)
InChIKeyPSDLLNCAZOMFCC-UHFFFAOYSA-N
XLogP3.65
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one (CID 146568861) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one?
The InChIKey is PSDLLNCAZOMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one has a molecular weight of 442.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).