2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H23N7O — CID 168845744

IUPAC2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4cnn(C5CC6CC[C@H](C5)N6)c4nn3)c(O)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-12-15(11-23-28)13-2-5-19(21(30)7-13)20-6-14-10-24-29(22(14)27-26-20)18-8-16-3-4-17(9-18)25-16/h2,5-7,10-12,16-18,25,30H,3-4,8-9H2,1H3/t16-,17?,18?/m1/s1
InChIKeyITCMMBLSBRFMBR-WWDZGPRUSA-N
MW401.47 g/mol
LogP3.05
Rot. Bonds3

About 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 168845744) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID168845744
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4cnn(C5CC6CC[C@H](C5)N6)c4nn3)c(O)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-12-15(11-23-28)13-2-5-19(21(30)7-13)20-6-14-10-24-29(22(14)27-26-20)18-8-16-3-4-17(9-18)25-16/h2,5-7,10-12,16-18,25,30H,3-4,8-9H2,1H3/t16-,17?,18?/m1/s1
InChIKeyITCMMBLSBRFMBR-WWDZGPRUSA-N
XLogP3.05
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-(9-azabicyclo[3.3.1]nonan-3-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845902
2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170037930
5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 168845868
2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 174091145
4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
CID 170041142
2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845805
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360733
5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
CID 170037919
5-(5-fluoro-1H-pyrazol-4-yl)-2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenol
CID 156699106
2-[8-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845812
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360734
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162372760

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 168845744) is 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cc4cnn(C5CC6CC[C@H](C5)N6)c4nn3)c(O)c2)cn1.
What is the InChIKey of 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is ITCMMBLSBRFMBR-WWDZGPRUSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-12-15(11-23-28)13-2-5-19(21(30)7-13)20-6-14-10-24-29(22(14)27-26-20)18-8-16-3-4-17(9-18)25-16/h2,5-7,10-12,16-18,25,30H,3-4,8-9H2,1H3/t16-,17?,18?/m1/s1.
What are the key properties of 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 401.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 168845744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).