3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C23H22FN7O2 — CID 167062300

IUPAC3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(=O)N1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(C)cccc5F)nc34)cn2)CC1
InChIInChI=1S/C23H22FN7O2/c1-14-4-3-5-17(24)23(14)31-20(33)12-18-22(28-31)21(27-26-18)16-6-7-19(25-13-16)30-10-8-29(9-11-30)15(2)32/h3-7,12-13,26H,8-11H2,1-2H3
InChIKeyZVLKQUNCKHLJML-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.29
Rot. Bonds3

About 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062300) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062300
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(=O)N1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(C)cccc5F)nc34)cn2)CC1
InChIInChI=1S/C23H22FN7O2/c1-14-4-3-5-17(24)23(14)31-20(33)12-18-22(28-31)21(27-26-18)16-6-7-19(25-13-16)30-10-8-29(9-11-30)15(2)32/h3-7,12-13,26H,8-11H2,1-2H3
InChIKeyZVLKQUNCKHLJML-UHFFFAOYSA-N
XLogP2.29
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062282
5-(2-fluoro-6-methylphenyl)-3-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062385
5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062470
5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062372
3-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289155
5-(2-fluoro-6-methylphenyl)-3-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 170554882
5-(2-fluoro-6-methoxyphenyl)-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163361027
5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062365
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289170
5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062475
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167219049
1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 134326859

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062300) is 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is CC(=O)N1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5c(C)cccc5F)nc34)cn2)CC1.
What is the InChIKey of 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is ZVLKQUNCKHLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14-4-3-5-17(24)23(14)31-20(33)12-18-22(28-31)21(27-26-18)16-6-7-19(25-13-16)30-10-8-29(9-11-30)15(2)32/h3-7,12-13,26H,8-11H2,1-2H3.
What are the key properties of 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 447.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).