3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine

C23H21ClN4O — CID 10386529

IUPAC3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nn3)nc2)cc1
InChIInChI=1S/C23H21ClN4O/c24-20-6-3-18(4-7-20)19-5-8-21(25-17-19)9-10-22-11-12-23(27-26-22)29-16-15-28-13-1-2-14-28/h3-8,11-12,17H,1-2,13-16H2
InChIKeyONORAHZIFZWHKB-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.07
Rot. Bonds5

About 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine

3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine (PubChem CID 10386529) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine.

Molecular Properties

Compound Name3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine
PubChem CID10386529
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nn3)nc2)cc1
InChIInChI=1S/C23H21ClN4O/c24-20-6-3-18(4-7-20)19-5-8-21(25-17-19)9-10-22-11-12-23(27-26-22)29-16-15-28-13-1-2-14-28/h3-8,11-12,17H,1-2,13-16H2
InChIKeyONORAHZIFZWHKB-UHFFFAOYSA-N
XLogP4.07
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine?
The IUPAC name of 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine (CID 10386529) is 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine.
What is the SMILES notation for 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine?
The canonical SMILES for 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine is Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nn3)nc2)cc1.
What is the InChIKey of 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine?
The InChIKey is ONORAHZIFZWHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-20-6-3-18(4-7-20)19-5-8-21(25-17-19)9-10-22-11-12-23(27-26-22)29-16-15-28-13-1-2-14-28/h3-8,11-12,17H,1-2,13-16H2.
What are the key properties of 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine?
3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine has a molecular weight of 404.90 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-(2-pyrrolidin-1-ylethoxy)pyridazine is sourced from PubChem (CID 10386529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).