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

C27H26FN7O — CID 146569118

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

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(c3ncccn3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26FN7O/c28-20-9-6-18(7-10-20)8-11-21-24(19-12-16-34(17-13-19)26-29-14-3-15-30-26)33-35(25(21)36)27-31-22-4-1-2-5-23(22)32-27/h1-7,9-10,14-15,19,33H,8,11-13,16-17H2,(H,31,32)
InChIKeyICRJIWVJXVYDIZ-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.14
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one (PubChem CID 146569118) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one
PubChem CID146569118
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(c3ncccn3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26FN7O/c28-20-9-6-18(7-10-20)8-11-21-24(19-12-16-34(17-13-19)26-29-14-3-15-30-26)33-35(25(21)36)27-31-22-4-1-2-5-23(22)32-27/h1-7,9-10,14-15,19,33H,8,11-13,16-17H2,(H,31,32)
InChIKeyICRJIWVJXVYDIZ-UHFFFAOYSA-N
XLogP4.14
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one (CID 146569118) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CCN(c3ncccn3)CC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one?
The InChIKey is ICRJIWVJXVYDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-20-9-6-18(7-10-20)8-11-21-24(19-12-16-34(17-13-19)26-29-14-3-15-30-26)33-35(25(21)36)27-31-22-4-1-2-5-23(22)32-27/h1-7,9-10,14-15,19,33H,8,11-13,16-17H2,(H,31,32).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one has a molecular weight of 483.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 146569118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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