2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one

C13H12ClF2N3O — CID 18717266

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
SMILESCc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)cc1=O
InChIInChI=1S/C13H12ClF2N3O/c1-7-4-10(14)8(2)18-12(7)19-11(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3
InChIKeySHJWYDWLDBOBNR-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.01
Rot. Bonds2

About 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one (PubChem CID 18717266) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
PubChem CID18717266
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
SMILESCc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)cc1=O
InChIInChI=1S/C13H12ClF2N3O/c1-7-4-10(14)8(2)18-12(7)19-11(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3
InChIKeySHJWYDWLDBOBNR-UHFFFAOYSA-N
XLogP3.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one (CID 18717266) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one is Cc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)cc1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The InChIKey is SHJWYDWLDBOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-7-4-10(14)8(2)18-12(7)19-11(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one has a molecular weight of 299.71 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one is sourced from PubChem (CID 18717266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).