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

C29H34FN5O2 — CID 146568918

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(CC3CCOCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H34FN5O2/c30-23-8-5-20(6-9-23)7-10-24-27(22-11-15-34(16-12-22)19-21-13-17-37-18-14-21)33-35(28(24)36)29-31-25-3-1-2-4-26(25)32-29/h1-6,8-9,21-22,33H,7,10-19H2,(H,31,32)
InChIKeyHCAKAPMYXLAXDY-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.57
Rot. Bonds7

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 146568918) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID146568918
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(CC3CCOCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H34FN5O2/c30-23-8-5-20(6-9-23)7-10-24-27(22-11-15-34(16-12-22)19-21-13-17-37-18-14-21)33-35(28(24)36)29-31-25-3-1-2-4-26(25)32-29/h1-6,8-9,21-22,33H,7,10-19H2,(H,31,32)
InChIKeyHCAKAPMYXLAXDY-UHFFFAOYSA-N
XLogP4.57
TPSA78.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 146568918) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CCN(CC3CCOCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is HCAKAPMYXLAXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c30-23-8-5-20(6-9-23)7-10-24-27(22-11-15-34(16-12-22)19-21-13-17-37-18-14-21)33-35(28(24)36)29-31-25-3-1-2-4-26(25)32-29/h1-6,8-9,21-22,33H,7,10-19H2,(H,31,32).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 503.62 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 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-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).