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

C24H26FN5O3S — CID 166041564

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H26FN5O3S/c1-34(32,33)29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27)
InChIKeyJZQUNZPESJLWRP-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.11
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one (PubChem CID 166041564) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one
PubChem CID166041564
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H26FN5O3S/c1-34(32,33)29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27)
InChIKeyJZQUNZPESJLWRP-UHFFFAOYSA-N
XLogP3.11
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.11
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-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one (CID 166041564) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-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)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one is CS(=O)(=O)N1CCC(c2[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)-1H-pyrazol-3-one?
The InChIKey is JZQUNZPESJLWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-34(32,33)29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one has a molecular weight of 483.57 g/mol, XLogP of 3.11, 6 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)-1H-pyrazol-3-one is sourced from PubChem (CID 166041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).