5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one

C17H18F2N4O — CID 18717388

IUPAC5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one
SMILES[C-]#[N+]c1cc(C)c(-n2ncc(C(C)(F)F)c(CCC)c2=O)nc1C
InChIInChI=1S/C17H18F2N4O/c1-6-7-12-13(17(4,18)19)9-21-23(16(12)24)15-10(2)8-14(20-5)11(3)22-15/h8-9H,6-7H2,1-4H3
InChIKeyXFSJSFIFFIATDN-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.86
Rot. Bonds4

About 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one

5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one (PubChem CID 18717388) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one
PubChem CID18717388
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one
SMILES[C-]#[N+]c1cc(C)c(-n2ncc(C(C)(F)F)c(CCC)c2=O)nc1C
InChIInChI=1S/C17H18F2N4O/c1-6-7-12-13(17(4,18)19)9-21-23(16(12)24)15-10(2)8-14(20-5)11(3)22-15/h8-9H,6-7H2,1-4H3
InChIKeyXFSJSFIFFIATDN-UHFFFAOYSA-N
XLogP3.86
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one?
The IUPAC name of 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one (CID 18717388) is 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one is [C-]#[N+]c1cc(C)c(-n2ncc(C(C)(F)F)c(CCC)c2=O)nc1C.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one?
The InChIKey is XFSJSFIFFIATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-6-7-12-13(17(4,18)19)9-21-23(16(12)24)15-10(2)8-14(20-5)11(3)22-15/h8-9H,6-7H2,1-4H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one?
5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one has a molecular weight of 332.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-(5-isocyano-3,6-dimethyl-2-pyridinyl)-4-propylpyridazin-3-one is sourced from PubChem (CID 18717388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).