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

C25H26FN5O2 — CID 146485889

IUPAC5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H26FN5O2/c1-16(32)30-14-4-5-18(15-30)23-20(13-10-17-8-11-19(26)12-9-17)24(33)31(29-23)25-27-21-6-2-3-7-22(21)28-25/h2-3,6-9,11-12,18,29H,4-5,10,13-15H2,1H3,(H,27,28)
InChIKeyQHBSEBTZBYPRFH-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.69
Rot. Bonds5

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

5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (PubChem CID 146485889) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
PubChem CID146485889
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H26FN5O2/c1-16(32)30-14-4-5-18(15-30)23-20(13-10-17-8-11-19(26)12-9-17)24(33)31(29-23)25-27-21-6-2-3-7-22(21)28-25/h2-3,6-9,11-12,18,29H,4-5,10,13-15H2,1H3,(H,27,28)
InChIKeyQHBSEBTZBYPRFH-UHFFFAOYSA-N
XLogP3.69
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (CID 146485889) is 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is CC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.
What is the InChIKey of 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The InChIKey is QHBSEBTZBYPRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16(32)30-14-4-5-18(15-30)23-20(13-10-17-8-11-19(26)12-9-17)24(33)31(29-23)25-27-21-6-2-3-7-22(21)28-25/h2-3,6-9,11-12,18,29H,4-5,10,13-15H2,1H3,(H,27,28).
What are the key properties of 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one has a molecular weight of 447.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146485889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).