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

C25H28FN5O3S — CID 155924839

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-35(33,34)30-14-12-18(13-15-30)16-23-20(11-8-17-6-9-19(26)10-7-17)24(32)31(29-23)25-27-21-4-2-3-5-22(21)28-25/h2-7,9-10,18,29H,8,11-16H2,1H3,(H,27,28)
InChIKeyQZNJGXKWRBYTAY-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.18
Rot. Bonds7

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one (PubChem CID 155924839) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one
PubChem CID155924839
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c1-35(33,34)30-14-12-18(13-15-30)16-23-20(11-8-17-6-9-19(26)10-7-17)24(32)31(29-23)25-27-21-4-2-3-5-22(21)28-25/h2-7,9-10,18,29H,8,11-16H2,1H3,(H,27,28)
InChIKeyQZNJGXKWRBYTAY-UHFFFAOYSA-N
XLogP3.18
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one (CID 155924839) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one is CS(=O)(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one?
The InChIKey is QZNJGXKWRBYTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-35(33,34)30-14-12-18(13-15-30)16-23-20(11-8-17-6-9-19(26)10-7-17)24(32)31(29-23)25-27-21-4-2-3-5-22(21)28-25/h2-7,9-10,18,29H,8,11-16H2,1H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one has a molecular weight of 497.60 g/mol, XLogP of 3.18, 7 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-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).