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

C26H28FN5O3 — CID 146485822

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29)
InChIKeyMLWPITFKHHLBCQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.40
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (PubChem CID 146485822) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
PubChem CID146485822
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29)
InChIKeyMLWPITFKHHLBCQ-UHFFFAOYSA-N
XLogP3.40
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one (CID 146485822) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
The InChIKey is MLWPITFKHHLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-26(2,35)24(34)31-15-5-8-21(31)22-18(14-11-16-9-12-17(27)13-10-16)23(33)32(30-22)25-28-19-6-3-4-7-20(19)29-25/h3-4,6-7,9-10,12-13,21,30,35H,5,8,11,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one has a molecular weight of 477.54 g/mol, XLogP of 3.40, 6 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)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146485822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).