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

C23H23FN4O2 — CID 146569072

IUPAC2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23FN4O2/c24-17-5-3-4-16(14-17)21-18(9-8-15-10-12-30-13-11-15)22(29)28(27-21)23-25-19-6-1-2-7-20(19)26-23/h1-7,14-15,27H,8-13H2,(H,25,26)
InChIKeyFXQNTVUUFBXHDF-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.21
Rot. Bonds5

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

2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 146569072) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
PubChem CID146569072
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H23FN4O2/c24-17-5-3-4-16(14-17)21-18(9-8-15-10-12-30-13-11-15)22(29)28(27-21)23-25-19-6-1-2-7-20(19)26-23/h1-7,14-15,27H,8-13H2,(H,25,26)
InChIKeyFXQNTVUUFBXHDF-UHFFFAOYSA-N
XLogP4.21
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 146569072) is 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is O=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The InChIKey is FXQNTVUUFBXHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-17-5-3-4-16(14-17)21-18(9-8-15-10-12-30-13-11-15)22(29)28(27-21)23-25-19-6-1-2-7-20(19)26-23/h1-7,14-15,27H,8-13H2,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 406.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).