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5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one

C24H23F2N5O2 — CID 155924542

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H23F2N5O2/c1-14(32)30-10-8-16(9-11-30)22-17(12-15-6-7-18(25)19(26)13-15)23(33)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,13,16,29H,8-12H2,1H3,(H,27,28)
InChIKeyYZUVFSKHAPBIPY-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.64
Rot. Bonds4

About 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one

5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one (PubChem CID 155924542) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one
PubChem CID155924542
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H23F2N5O2/c1-14(32)30-10-8-16(9-11-30)22-17(12-15-6-7-18(25)19(26)13-15)23(33)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,13,16,29H,8-12H2,1H3,(H,27,28)
InChIKeyYZUVFSKHAPBIPY-UHFFFAOYSA-N
XLogP3.64
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.64
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-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one (CID 155924542) is 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one is CC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is YZUVFSKHAPBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-14(32)30-10-8-16(9-11-30)22-17(12-15-6-7-18(25)19(26)13-15)23(33)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,13,16,29H,8-12H2,1H3,(H,27,28).
What are the key properties of 5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one?
5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 451.48 g/mol, XLogP of 3.64, 4 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-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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