3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol

C22H25N5O2 — CID 155024158

IUPAC3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@](C)(CC(Oc3ccc(-c4cc(O)ccc4-c4cn[nH]c4)nn3)C1)N2
InChIInChI=1S/C22H25N5O2/c1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-19(25-26-20)18-9-15(28)3-4-17(18)14-12-23-24-13-14/h3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24)/t16?,21-,22+
InChIKeyDTJUGHGZHZDWGH-WKRVNPTQSA-N
MW391.48 g/mol
LogP3.68
Rot. Bonds4

About 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol

3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol (PubChem CID 155024158) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
PubChem CID155024158
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@](C)(CC(Oc3ccc(-c4cc(O)ccc4-c4cn[nH]c4)nn3)C1)N2
InChIInChI=1S/C22H25N5O2/c1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-19(25-26-20)18-9-15(28)3-4-17(18)14-12-23-24-13-14/h3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24)/t16?,21-,22+
InChIKeyDTJUGHGZHZDWGH-WKRVNPTQSA-N
XLogP3.68
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol (CID 155024158) is 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol is C[C@]12CC[C@](C)(CC(Oc3ccc(-c4cc(O)ccc4-c4cn[nH]c4)nn3)C1)N2.
What is the InChIKey of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?
The InChIKey is DTJUGHGZHZDWGH-WKRVNPTQSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-19(25-26-20)18-9-15(28)3-4-17(18)14-12-23-24-13-14/h3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24)/t16?,21-,22+.
What are the key properties of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?
3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol has a molecular weight of 391.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155024158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).