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

C29H29FN6O — CID 155924545

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29FN6O/c30-23-10-7-20(8-11-23)9-12-24-27(22-13-16-35(17-14-22)19-21-4-3-15-31-18-21)34-36(28(24)37)29-32-25-5-1-2-6-26(25)33-29/h1-8,10-11,15,18,22,34H,9,12-14,16-17,19H2,(H,32,33)
InChIKeyRQGPSEPRKJRQEB-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.74
Rot. Bonds7

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 155924545) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID155924545
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29FN6O/c30-23-10-7-20(8-11-23)9-12-24-27(22-13-16-35(17-14-22)19-21-4-3-15-31-18-21)34-36(28(24)37)29-32-25-5-1-2-6-26(25)33-29/h1-8,10-11,15,18,22,34H,9,12-14,16-17,19H2,(H,32,33)
InChIKeyRQGPSEPRKJRQEB-UHFFFAOYSA-N
XLogP4.74
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
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-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 155924545) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-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-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is RQGPSEPRKJRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c30-23-10-7-20(8-11-23)9-12-24-27(22-13-16-35(17-14-22)19-21-4-3-15-31-18-21)34-36(28(24)37)29-32-25-5-1-2-6-26(25)33-29/h1-8,10-11,15,18,22,34H,9,12-14,16-17,19H2,(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 496.59 g/mol, XLogP of 4.74, 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-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).