6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

C28H30FN5O2 — CID 16847046

IUPAC6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O2/c1-19(2)26-24-17-30-34(23-10-8-22(29)9-11-23)27(24)28(36)33(31-26)18-25(35)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17,19,21H,12-16,18H2,1-2H3
InChIKeyWCRCVXVEUPODLF-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.33
Rot. Bonds6

About 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one

6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16847046) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16847046
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C28H30FN5O2/c1-19(2)26-24-17-30-34(23-10-8-22(29)9-11-23)27(24)28(36)33(31-26)18-25(35)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17,19,21H,12-16,18H2,1-2H3
InChIKeyWCRCVXVEUPODLF-UHFFFAOYSA-N
XLogP4.33
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846383
6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847127
1-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847039
N-(3-acetamidophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847086
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847133
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
N-(2,4-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847058
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
N-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847073
benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16846465

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one (CID 16847046) is 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is CC(C)c1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is WCRCVXVEUPODLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-19(2)26-24-17-30-34(23-10-8-22(29)9-11-23)27(24)28(36)33(31-26)18-25(35)32-14-12-21(13-15-32)16-20-6-4-3-5-7-20/h3-11,17,19,21H,12-16,18H2,1-2H3.
What are the key properties of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one?
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 487.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16847046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).