2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

C18H14F3IN3O2P — CID 142547016

IUPAC2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESCc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cnn(PI)c1=O
InChIInChI=1S/C18H14F3IN3O2P/c1-11-14(9-23-25(28-22)17(11)27)12-6-7-24(16(26)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9,28H,10H2,1H3
InChIKeyOZDCXKHMKZWORC-UHFFFAOYSA-N
MW519.20 g/mol
LogP4.24
Rot. Bonds4

About 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one

2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (PubChem CID 142547016) has the molecular formula C18H14F3IN3O2P and a molecular weight of 519.20 g/mol. Its IUPAC name is 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
PubChem CID142547016
Molecular FormulaC18H14F3IN3O2P
Molecular Weight519.20 g/mol
Exact Mass518.98
IUPAC Name2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one
SMILESCc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cnn(PI)c1=O
InChIInChI=1S/C18H14F3IN3O2P/c1-11-14(9-23-25(28-22)17(11)27)12-6-7-24(16(26)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9,28H,10H2,1H3
InChIKeyOZDCXKHMKZWORC-UHFFFAOYSA-N
XLogP4.24
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.20
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The IUPAC name of 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one (CID 142547016) is 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The canonical SMILES for 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is Cc1c(-c2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2)cnn(PI)c1=O.
What is the InChIKey of 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
The InChIKey is OZDCXKHMKZWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3IN3O2P/c1-11-14(9-23-25(28-22)17(11)27)12-6-7-24(16(26)8-12)10-13-4-2-3-5-15(13)18(19,20)21/h2-9,28H,10H2,1H3.
What are the key properties of 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one?
2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one has a molecular weight of 519.20 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodophosphanyl-4-methyl-5-[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 142547016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).