4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol

C24H23N3O2 — CID 25025947

IUPAC4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
SMILESOc1ccc(C#Cc2ccc(N3CCC(O)(Cc4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C24H23N3O2/c28-22-11-7-19(8-12-22)6-9-21-10-13-23(26-25-21)27-16-14-24(29,15-17-27)18-20-4-2-1-3-5-20/h1-5,7-8,10-13,28-29H,14-18H2
InChIKeyQREHRMLENBTLQT-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.16
Rot. Bonds3

About 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol

4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol (PubChem CID 25025947) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
PubChem CID25025947
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol
SMILESOc1ccc(C#Cc2ccc(N3CCC(O)(Cc4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C24H23N3O2/c28-22-11-7-19(8-12-22)6-9-21-10-13-23(26-25-21)27-16-14-24(29,15-17-27)18-20-4-2-1-3-5-20/h1-5,7-8,10-13,28-29H,14-18H2
InChIKeyQREHRMLENBTLQT-UHFFFAOYSA-N
XLogP3.16
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol (CID 25025947) is 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol is Oc1ccc(C#Cc2ccc(N3CCC(O)(Cc4ccccc4)CC3)nn2)cc1.
What is the InChIKey of 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
The InChIKey is QREHRMLENBTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-22-11-7-19(8-12-22)6-9-21-10-13-23(26-25-21)27-16-14-24(29,15-17-27)18-20-4-2-1-3-5-20/h1-5,7-8,10-13,28-29H,14-18H2.
What are the key properties of 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol?
4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol has a molecular weight of 385.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[6-[2-(4-hydroxyphenyl)ethynyl]pyridazin-3-yl]piperidin-4-ol is sourced from PubChem (CID 25025947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).