2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one

C23H23FN6O2 — CID 46350291

IUPAC2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCCCC2)c(=O)c2c(-n3cccc3)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H23FN6O2/c1-16-21-20(23(32)29(25-16)15-19(31)27-11-3-2-4-12-27)22(28-13-5-6-14-28)30(26-21)18-9-7-17(24)8-10-18/h5-10,13-14H,2-4,11-12,15H2,1H3
InChIKeyFWVDQXOYVNULQA-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.83
Rot. Bonds4

About 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one

2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one (PubChem CID 46350291) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
PubChem CID46350291
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCCCC2)c(=O)c2c(-n3cccc3)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H23FN6O2/c1-16-21-20(23(32)29(25-16)15-19(31)27-11-3-2-4-12-27)22(28-13-5-6-14-28)30(26-21)18-9-7-17(24)8-10-18/h5-10,13-14H,2-4,11-12,15H2,1H3
InChIKeyFWVDQXOYVNULQA-UHFFFAOYSA-N
XLogP2.83
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(azepan-1-yl)-1-oxopropan-2-yl]-7-methyl-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
CID 46350184
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-cyclopropylacetamide
CID 46350251
ethyl 1-[4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]piperidine-3-carboxylate
CID 50784302
2-[2-(3-fluorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46350323
N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
CID 46350271
ethyl 1-[2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetyl]piperidine-4-carboxylate
CID 53090714
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 22575381
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
N-[(2,5-dimethoxyphenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 50798836
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanoic acid
CID 92867524
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92889540
4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 50784367

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one (CID 46350291) is 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one is Cc1nn(CC(=O)N2CCCCC2)c(=O)c2c(-n3cccc3)n(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is FWVDQXOYVNULQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-16-21-20(23(32)29(25-16)15-19(31)27-11-3-2-4-12-27)22(28-13-5-6-14-28)30(26-21)18-9-7-17(24)8-10-18/h5-10,13-14H,2-4,11-12,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one?
2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 434.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 46350291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).