3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride

C20H26ClN5OS — CID 175516574

IUPAC3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride
SMILESCC1C(Oc2ccc(-c3cc(-c4cn[nH]c4)cs3)nn2)CCN(C)C1(C)C.Cl
InChIInChI=1S/C20H25N5OS.ClH/c1-13-17(7-8-25(4)20(13,2)3)26-19-6-5-16(23-24-19)18-9-14(12-27-18)15-10-21-22-11-15;/h5-6,9-13,17H,7-8H2,1-4H3,(H,21,22);1H
InChIKeyIUEJJEJBAUJPCN-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.51
Rot. Bonds4

About 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride

3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride (PubChem CID 175516574) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride
PubChem CID175516574
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC Name3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride
SMILESCC1C(Oc2ccc(-c3cc(-c4cn[nH]c4)cs3)nn2)CCN(C)C1(C)C.Cl
InChIInChI=1S/C20H25N5OS.ClH/c1-13-17(7-8-25(4)20(13,2)3)26-19-6-5-16(23-24-19)18-9-14(12-27-18)15-10-21-22-11-15;/h5-6,9-13,17H,7-8H2,1-4H3,(H,21,22);1H
InChIKeyIUEJJEJBAUJPCN-UHFFFAOYSA-N
XLogP4.51
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[hydroxy-(1,2,2,3-tetramethylpiperidin-4-yl)methyl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 175538368
2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162666196
3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine
CID 129219468
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372750
2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360526
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372883
6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
CID 129219458
2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 155287411
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360647
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
5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indazole
CID 25069156
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]pyridin-3-ol
CID 155287326

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride?
The IUPAC name of 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride (CID 175516574) is 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride.
What is the SMILES notation for 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride?
The canonical SMILES for 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride is CC1C(Oc2ccc(-c3cc(-c4cn[nH]c4)cs3)nn2)CCN(C)C1(C)C.Cl.
What is the InChIKey of 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride?
The InChIKey is IUEJJEJBAUJPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS.ClH/c1-13-17(7-8-25(4)20(13,2)3)26-19-6-5-16(23-24-19)18-9-14(12-27-18)15-10-21-22-11-15;/h5-6,9-13,17H,7-8H2,1-4H3,(H,21,22);1H.
What are the key properties of 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride?
3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-4-yl)thiophen-2-yl]-6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazine;hydrochloride is sourced from PubChem (CID 175516574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).