5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

C25H28FN7O — CID 167062475

IUPAC5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCNCc1cc(C)c(-n2nc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cc2=O)c(F)c1
InChIInChI=1S/C25H28FN7O/c1-16-12-17(15-27-2)13-20(26)25(16)33-22(34)14-21-24(30-33)23(29-28-21)18-4-6-19(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,27-28H,8-11,15H2,1-3H3
InChIKeyKJJOOKOKSKLYSQ-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.69
Rot. Bonds5

About 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062475) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062475
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCNCc1cc(C)c(-n2nc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cc2=O)c(F)c1
InChIInChI=1S/C25H28FN7O/c1-16-12-17(15-27-2)13-20(26)25(16)33-22(34)14-21-24(30-33)23(29-28-21)18-4-6-19(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,27-28H,8-11,15H2,1-3H3
InChIKeyKJJOOKOKSKLYSQ-UHFFFAOYSA-N
XLogP2.69
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062282
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062343
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062337
5-(2-fluoro-6-methoxyphenyl)-3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062379
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-(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-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 170554882
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062300
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
1-[3,5-difluoro-4-[3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 134327802
3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062286

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 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) is 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is CNCc1cc(C)c(-n2nc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3cc2=O)c(F)c1.
What is the InChIKey of 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is KJJOOKOKSKLYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-16-12-17(15-27-2)13-20(26)25(16)33-22(34)14-21-24(30-33)23(29-28-21)18-4-6-19(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,27-28H,8-11,15H2,1-3H3.
What are the key properties of 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 461.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).