1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one

C21H12ClFN6O — CID 46872486

IUPAC1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccnc(Cl)c2)nc1-c1ccnn1-c1ccnc2ccc(F)cc12
InChIInChI=1S/C21H12ClFN6O/c22-20-12-14(3-7-25-20)28-10-6-19(30)21(27-28)18-5-9-26-29(18)17-4-8-24-16-2-1-13(23)11-15(16)17/h1-12H
InChIKeyHIWHJOIPTATIRO-UHFFFAOYSA-N
MW418.82 g/mol
LogP3.82
Rot. Bonds3

About 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one

1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one (PubChem CID 46872486) has the molecular formula C21H12ClFN6O and a molecular weight of 418.82 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one
PubChem CID46872486
Molecular FormulaC21H12ClFN6O
Molecular Weight418.82 g/mol
Exact Mass418.07
IUPAC Name1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccnc(Cl)c2)nc1-c1ccnn1-c1ccnc2ccc(F)cc12
InChIInChI=1S/C21H12ClFN6O/c22-20-12-14(3-7-25-20)28-10-6-19(30)21(27-28)18-5-9-26-29(18)17-4-8-24-16-2-1-13(23)11-15(16)17/h1-12H
InChIKeyHIWHJOIPTATIRO-UHFFFAOYSA-N
XLogP3.82
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one (CID 46872486) is 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one is O=c1ccn(-c2ccnc(Cl)c2)nc1-c1ccnn1-c1ccnc2ccc(F)cc12.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one?
The InChIKey is HIWHJOIPTATIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN6O/c22-20-12-14(3-7-25-20)28-10-6-19(30)21(27-28)18-5-9-26-29(18)17-4-8-24-16-2-1-13(23)11-15(16)17/h1-12H.
What are the key properties of 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one?
1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one has a molecular weight of 418.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-3-[2-(6-fluoroquinolin-4-yl)pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 46872486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).