2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

C58H64N18O4 — CID 137362007

IUPAC2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOCCN1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNC(C3)C2)nn1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CC2)CNC3)nn1
InChIInChI=1S/C20H22N6O.C19H22N6O2.C19H20N6O/c27-18-12-15(26-9-1-8-22-26)2-3-16(18)17-4-5-19(24-23-17)25-10-6-20(7-11-25)13-21-14-20;26-13-12-23-8-10-24(11-9-23)19-5-4-17(21-22-19)16-3-2-15(14-18(16)27)25-7-1-6-20-25;26-18-9-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-8-14(12-24)20-10-13/h1-5,8-9,12,21,27H,6-7,10-11,13-14H2;1-7,14,26-27H,8-13H2;1-7,9,13-14,20,26H,8,10-12H2
InChIKeyFTNHZNYUMOMYBL-UHFFFAOYSA-N
MW1077.27 g/mol
LogP5.21
Rot. Bonds11

About 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol

2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 137362007) has the molecular formula C58H64N18O4 and a molecular weight of 1077.27 g/mol. Its IUPAC name is 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID137362007
Molecular FormulaC58H64N18O4
Molecular Weight1077.27 g/mol
Exact Mass1076.54
IUPAC Name2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol
SMILESOCCN1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNC(C3)C2)nn1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CC2)CNC3)nn1
InChIInChI=1S/C20H22N6O.C19H22N6O2.C19H20N6O/c27-18-12-15(26-9-1-8-22-26)2-3-16(18)17-4-5-19(24-23-17)25-10-6-20(7-11-25)13-21-14-20;26-13-12-23-8-10-24(11-9-23)19-5-4-17(21-22-19)16-3-2-15(14-18(16)27)25-7-1-6-20-25;26-18-9-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-8-14(12-24)20-10-13/h1-5,8-9,12,21,27H,6-7,10-11,13-14H2;1-7,14,26-27H,8-13H2;1-7,9,13-14,20,26H,8,10-12H2
InChIKeyFTNHZNYUMOMYBL-UHFFFAOYSA-N
XLogP5.21
TPSA248.74 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.27
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol (CID 137362007) is 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is OCCN1CCN(c2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CC3CNC(C3)C2)nn1.Oc1cc(-n2cccn2)ccc1-c1ccc(N2CCC3(CC2)CNC3)nn1.
What is the InChIKey of 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is FTNHZNYUMOMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.C19H22N6O2.C19H20N6O/c27-18-12-15(26-9-1-8-22-26)2-3-16(18)17-4-5-19(24-23-17)25-10-6-20(7-11-25)13-21-14-20;26-13-12-23-8-10-24(11-9-23)19-5-4-17(21-22-19)16-3-2-15(14-18(16)27)25-7-1-6-20-25;26-18-9-15(25-7-1-6-21-25)2-3-16(18)17-4-5-19(23-22-17)24-11-13-8-14(12-24)20-10-13/h1-5,8-9,12,21,27H,6-7,10-11,13-14H2;1-7,14,26-27H,8-13H2;1-7,9,13-14,20,26H,8,10-12H2.
What are the key properties of 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol?
2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 1077.27 g/mol, XLogP of 5.21, 11 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-(2,7-diazaspiro[3.5]nonan-7-yl)pyridazin-3-yl]-5-pyrazol-1-ylphenol;2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 137362007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).