2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol

C23H26N6O — CID 159652390

IUPAC2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1-c1cnn(CC#CCCN2CCCCC2)c1
InChIInChI=1S/C23H26N6O/c24-23-20(15-21(26-27-23)19-9-3-4-10-22(19)30)18-16-25-29(17-18)14-8-2-7-13-28-11-5-1-6-12-28/h3-4,9-10,15-17,30H,1,5-7,11-14H2,(H2,24,27)
InChIKeyVIDFHHJEXOWHEW-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.17
Rot. Bonds5

About 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol (PubChem CID 159652390) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol
PubChem CID159652390
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1-c1cnn(CC#CCCN2CCCCC2)c1
InChIInChI=1S/C23H26N6O/c24-23-20(15-21(26-27-23)19-9-3-4-10-22(19)30)18-16-25-29(17-18)14-8-2-7-13-28-11-5-1-6-12-28/h3-4,9-10,15-17,30H,1,5-7,11-14H2,(H2,24,27)
InChIKeyVIDFHHJEXOWHEW-UHFFFAOYSA-N
XLogP3.17
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol (CID 159652390) is 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1-c1cnn(CC#CCCN2CCCCC2)c1.
What is the InChIKey of 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol?
The InChIKey is VIDFHHJEXOWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c24-23-20(15-21(26-27-23)19-9-3-4-10-22(19)30)18-16-25-29(17-18)14-8-2-7-13-28-11-5-1-6-12-28/h3-4,9-10,15-17,30H,1,5-7,11-14H2,(H2,24,27).
What are the key properties of 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol has a molecular weight of 402.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[1-(5-piperidin-1-ylpent-2-ynyl)pyrazol-4-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 159652390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).