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

C23H18FN5O — CID 146569196

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one
SMILESC1=CC=C2C(=C1)NC(=N2)N3C(=O)C(=C(N3)C4=CN=CC=C4)CCC5=CC=C(C=C5)F
InChIInChI=1S/C23H18FN5O/c24-17-10-7-15(8-11-17)9-12-18-21(16-4-3-13-25-14-16)28-29(22(18)30)23-26-19-5-1-2-6-20(19)27-23/h1-8,10-11,13-14,28H,9,12H2,(H,26,27)
InChIKeyIBFAALZBRKSQOT-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.30
Rot. Bonds5

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one (PubChem CID 146569196) has the molecular formula C23H18FN5O and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one
PubChem CID146569196
Molecular FormulaC23H18FN5O
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one
SMILESC1=CC=C2C(=C1)NC(=N2)N3C(=O)C(=C(N3)C4=CN=CC=C4)CCC5=CC=C(C=C5)F
InChIInChI=1S/C23H18FN5O/c24-17-10-7-15(8-11-17)9-12-18-21(16-4-3-13-25-14-16)28-29(22(18)30)23-26-19-5-1-2-6-20(19)27-23/h1-8,10-11,13-14,28H,9,12H2,(H,26,27)
InChIKeyIBFAALZBRKSQOT-UHFFFAOYSA-N
XLogP4.30
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity662

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
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-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one (CID 146569196) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one is C1=CC=C2C(=C1)NC(=N2)N3C(=O)C(=C(N3)C4=CN=CC=C4)CCC5=CC=C(C=C5)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one?
The InChIKey is IBFAALZBRKSQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-17-10-7-15(8-11-17)9-12-18-21(16-4-3-13-25-14-16)28-29(22(18)30)23-26-19-5-1-2-6-20(19)27-23/h1-8,10-11,13-14,28H,9,12H2,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one has a molecular weight of 399.40 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-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one is sourced from PubChem (CID 146569196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).