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

C26H26FN5O2 — CID 16846383

IUPAC6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O2/c1-18-23-16-28-32(22-9-7-21(27)8-10-22)25(23)26(34)31(29-18)17-24(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3
InChIKeyMRTQCMBZBUKPDC-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.51
Rot. Bonds5

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

6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 16846383) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID16846383
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O2/c1-18-23-16-28-32(22-9-7-21(27)8-10-22)25(23)26(34)31(29-18)17-24(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3
InChIKeyMRTQCMBZBUKPDC-UHFFFAOYSA-N
XLogP3.51
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.51
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-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847046
benzyl 2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16846465
6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846385
N-(2-fluorophenyl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846397
N-[(2-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846489
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168
1-(4-fluorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846469
4-cyclopropyl-6-(2-morpholin-4-yl-2-oxoethyl)-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 30607360
1-(4-fluorophenyl)-4-methyl-6-(pyridin-2-ylmethyl)pyrazolo[4,5-d]pyridazin-7-one
CID 16846457
1-(4-fluorophenyl)-4-methyl-6-prop-2-enylpyrazolo[4,5-d]pyridazin-7-one
CID 16846376
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-7-one
CID 6620003

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one (CID 16846383) is 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1nn(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-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is MRTQCMBZBUKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-18-23-16-28-32(22-9-7-21(27)8-10-22)25(23)26(34)31(29-18)17-24(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3.
What are the key properties of 6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one?
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 459.53 g/mol, XLogP of 3.51, 5 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-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 16846383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).