3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C20H14BrFN4O — CID 163289170

IUPAC3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESO=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1
InChIInChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2
InChIKeyAFFVLIBNBBNYEQ-UHFFFAOYSA-N
MW425.26 g/mol
LogP4.55
Rot. Bonds3

About 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163289170) has the molecular formula C20H14BrFN4O and a molecular weight of 425.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163289170
Molecular FormulaC20H14BrFN4O
Molecular Weight425.26 g/mol
Exact Mass424.03
IUPAC Name3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESO=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1
InChIInChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2
InChIKeyAFFVLIBNBBNYEQ-UHFFFAOYSA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-bromo-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289155
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
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-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062470
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
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-(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-methoxyphenyl)-3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062379
2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile
CID 167062582
(4R)-3-(4-bromophenyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467422

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163289170) is 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is O=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1.
What is the InChIKey of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is AFFVLIBNBBNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2.
What are the key properties of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 425.26 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163289170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).