5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

C25H25ClFN5O2 — CID 146569152

IUPAC5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-15(33)31-12-10-17(11-13-31)23-20(8-4-16-2-6-19(27)7-3-16)24(34)32(30-23)25-28-21-9-5-18(26)14-22(21)29-25/h2-3,5-7,9,14,17,30H,4,8,10-13H2,1H3,(H,28,29)
InChIKeyBVCUVMDBURTFTJ-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.35
Rot. Bonds5

About 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (PubChem CID 146569152) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
PubChem CID146569152
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-15(33)31-12-10-17(11-13-31)23-20(8-4-16-2-6-19(27)7-3-16)24(34)32(30-23)25-28-21-9-5-18(26)14-22(21)29-25/h2-3,5-7,9,14,17,30H,4,8,10-13H2,1H3,(H,28,29)
InChIKeyBVCUVMDBURTFTJ-UHFFFAOYSA-N
XLogP4.35
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (CID 146569152) is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The InChIKey is BVCUVMDBURTFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-15(33)31-12-10-17(11-13-31)23-20(8-4-16-2-6-19(27)7-3-16)24(34)32(30-23)25-28-21-9-5-18(26)14-22(21)29-25/h2-3,5-7,9,14,17,30H,4,8,10-13H2,1H3,(H,28,29).
What are the key properties of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one has a molecular weight of 481.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).