2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H23N5O2 — CID 162650370

IUPAC2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@H](C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C1)N2
InChIInChI=1S/C21H23N5O2/c1-21-7-6-15(24-21)9-16(10-21)28-20-5-4-18(25-26-20)17-3-2-13(8-19(17)27)14-11-22-23-12-14/h2-5,8,11-12,15-16,24,27H,6-7,9-10H2,1H3,(H,22,23)/t15-,16-,21+/m1/s1
InChIKeyWGBHKTQTEYYXOD-ZOCZFRKYSA-N
MW377.45 g/mol
LogP3.29
Rot. Bonds4

About 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 162650370) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID162650370
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@]12CC[C@H](C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C1)N2
InChIInChI=1S/C21H23N5O2/c1-21-7-6-15(24-21)9-16(10-21)28-20-5-4-18(25-26-20)17-3-2-13(8-19(17)27)14-11-22-23-12-14/h2-5,8,11-12,15-16,24,27H,6-7,9-10H2,1H3,(H,22,23)/t15-,16-,21+/m1/s1
InChIKeyWGBHKTQTEYYXOD-ZOCZFRKYSA-N
XLogP3.29
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 162650370) is 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is C[C@]12CC[C@H](C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C1)N2.
What is the InChIKey of 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is WGBHKTQTEYYXOD-ZOCZFRKYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21-7-6-15(24-21)9-16(10-21)28-20-5-4-18(25-26-20)17-3-2-13(8-19(17)27)14-11-22-23-12-14/h2-5,8,11-12,15-16,24,27H,6-7,9-10H2,1H3,(H,22,23)/t15-,16-,21+/m1/s1.
What are the key properties of 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 377.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3R,5R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 162650370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).