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

C13H12ClF2N3O — CID 18731602

IUPAC2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
SMILESCc1cc(C)c(-n2ncc(C(C)(F)F)cc2=O)nc1Cl
InChIInChI=1S/C13H12ClF2N3O/c1-7-4-8(2)12(18-11(7)14)19-10(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3
InChIKeyPDHAVRICLWZDBQ-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.01
Rot. Bonds2

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

2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one (PubChem CID 18731602) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
PubChem CID18731602
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
SMILESCc1cc(C)c(-n2ncc(C(C)(F)F)cc2=O)nc1Cl
InChIInChI=1S/C13H12ClF2N3O/c1-7-4-8(2)12(18-11(7)14)19-10(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3
InChIKeyPDHAVRICLWZDBQ-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

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
4,5-Dichloro-2-(5-(trifluoromethyl)pyridin-2-yl)pyridazin-3(2H)-one
CID 7064019
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-2,4-dihydro-3H-pyrazol-3-one
CID 1476012
N-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetamide
CID 25104692
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
CID 177168108
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168163
4-Chloro-2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-5-((2-hydroxyethyl)(methyl)amino)pyridazin-3(2H)-one
CID 1471393
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-1H-pyrrole-2,5-dione
CID 1488355
4,5-Dichloro-2-(3-chloro-5-(trifluoromethyl)-2-pyridinyl)-3(2H)-pyridazinone
CID 1489609
2-(3,5-Dimethyl-2-pyridinyl)-5-(1-fluoroethyl)-4-methylpyridazin-3-one
CID 18717236
2-(5-Chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
CID 18717244

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The IUPAC name of 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one (CID 18731602) is 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one.
What is the SMILES notation for 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The canonical SMILES for 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one is Cc1cc(C)c(-n2ncc(C(C)(F)F)cc2=O)nc1Cl.
What is the InChIKey of 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
The InChIKey is PDHAVRICLWZDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-7-4-8(2)12(18-11(7)14)19-10(20)5-9(6-17-19)13(3,15)16/h4-6H,1-3H3.
What are the key properties of 2-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one?
2-(6-chloro-3,5-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-(6-chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one is sourced from PubChem (CID 18731602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).