2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one

C14H14ClF2N3O — CID 18717264

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one
SMILESCc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)c(C)c1=O
InChIInChI=1S/C14H14ClF2N3O/c1-7-5-11(15)9(3)19-12(7)20-13(21)8(2)10(6-18-20)14(4,16)17/h5-6H,1-4H3
InChIKeyPKLLJZNCKOKIBJ-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.32
Rot. Bonds2

About 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one (PubChem CID 18717264) has the molecular formula C14H14ClF2N3O and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one
PubChem CID18717264
Molecular FormulaC14H14ClF2N3O
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one
SMILESCc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)c(C)c1=O
InChIInChI=1S/C14H14ClF2N3O/c1-7-5-11(15)9(3)19-12(7)20-13(21)8(2)10(6-18-20)14(4,16)17/h5-6H,1-4H3
InChIKeyPKLLJZNCKOKIBJ-UHFFFAOYSA-N
XLogP3.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.32
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)-4-methylpyridazin-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one (CID 18717264) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one is Cc1cc(Cl)c(C)nc1-n1ncc(C(C)(F)F)c(C)c1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one?
The InChIKey is PKLLJZNCKOKIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O/c1-7-5-11(15)9(3)19-12(7)20-13(21)8(2)10(6-18-20)14(4,16)17/h5-6H,1-4H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one has a molecular weight of 313.74 g/mol, XLogP of 3.32, 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)-4-methylpyridazin-3-one is sourced from PubChem (CID 18717264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).