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

C28H32FN7O — CID 167062372

IUPAC5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C28H32FN7O/c1-19-4-3-5-23(29)28(19)36-25(37)18-24-27(32-36)26(31-30-24)20-6-8-21(9-7-20)34-12-10-22(11-13-34)35-16-14-33(2)15-17-35/h3-9,18,22,30H,10-17H2,1-2H3
InChIKeyNYAPUQLHFODDCO-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.44
Rot. Bonds4

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

5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062372) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062372
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C28H32FN7O/c1-19-4-3-5-23(29)28(19)36-25(37)18-24-27(32-36)26(31-30-24)20-6-8-21(9-7-20)34-12-10-22(11-13-34)35-16-14-33(2)15-17-35/h3-9,18,22,30H,10-17H2,1-2H3
InChIKeyNYAPUQLHFODDCO-UHFFFAOYSA-N
XLogP3.44
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 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) is 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is NYAPUQLHFODDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-19-4-3-5-23(29)28(19)36-25(37)18-24-27(32-36)26(31-30-24)20-6-8-21(9-7-20)34-12-10-22(11-13-34)35-16-14-33(2)15-17-35/h3-9,18,22,30H,10-17H2,1-2H3.
What are the key properties of 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 501.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).