5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde

C19H15ClF3IN5O2P — CID 142546690

About 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde

5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde (PubChem CID 142546690) has the molecular formula C19H15ClF3IN5O2P and a molecular weight of 595.69 g/mol. Its IUPAC name is 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde
• PubChem CID: 142546690
• Molecular Formula: C19H15ClF3IN5O2P
• Molecular Weight: 595.69 g/mol
• Exact Mass: 594.96
• IUPAC Name: 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde
• SMILES: O=Cc1nn(Cc2ccccc2C(F)(F)F)c2c1CN(c1cnn(PI)c(=O)c1Cl)CC2
• InChI: InChI=1S/C19H15ClF3IN5O2P/c20-17-16(7-25-29(32-24)18(17)31)27-6-5-15-12(9-27)14(10-30)26-28(15)8-11-3-1-2-4-13(11)19(21,22)23/h1-4,7,10,32H,5-6,8-9H2
• InChIKey: NCPHNBFYBXLURW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde?

The IUPAC name of 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde (CID 142546690) is 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde.

What is the SMILES notation for 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde?

The canonical SMILES for 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde is O=Cc1nn(Cc2ccccc2C(F)(F)F)c2c1CN(c1cnn(PI)c(=O)c1Cl)CC2.

What is the InChIKey of 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde?

The InChIKey is NCPHNBFYBXLURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3IN5O2P/c20-17-16(7-25-29(32-24)18(17)31)27-6-5-15-12(9-27)14(10-30)26-28(15)8-11-3-1-2-4-13(11)19(21,22)23/h1-4,7,10,32H,5-6,8-9H2.

What are the key properties of 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde?

5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde has a molecular weight of 595.69 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde is sourced from PubChem (CID 142546690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).