2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

C26H28FN5O3 — CID 146569197

IUPAC2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1
InChIInChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29)
InChIKeyQVWBXVXABKJOIJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.40
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (PubChem CID 146569197) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
PubChem CID146569197
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1
InChIInChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29)
InChIKeyQVWBXVXABKJOIJ-UHFFFAOYSA-N
XLogP3.40
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (CID 146569197) is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is QVWBXVXABKJOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 477.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).