N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide

C19H21F3IN6O2P — CID 172572925

About N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 172572925) has the molecular formula C19H21F3IN6O2P and a molecular weight of 580.29 g/mol. Its IUPAC name is N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide
• PubChem CID: 172572925
• Molecular Formula: C19H21F3IN6O2P
• Molecular Weight: 580.29 g/mol
• Exact Mass: 580.05
• IUPAC Name: N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide
• SMILES: C=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3OCCN(CC)C(=O)C(F)(F)F)cc12
• InChI: InChI=1S/C19H21F3IN6O2P/c1-5-13-12-9-14(24-10-15(12)29(26-13)32-23)16-11(3)25-27(4)17(16)31-8-7-28(6-2)18(30)19(20,21)22/h5,9-10,32H,1,6-8H2,2-4H3
• InChIKey: DFFQEEKNPNTKJQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.29
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 172572925) is N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide is C=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3OCCN(CC)C(=O)C(F)(F)F)cc12.

What is the InChIKey of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide?

The InChIKey is DFFQEEKNPNTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3IN6O2P/c1-5-13-12-9-14(24-10-15(12)29(26-13)32-23)16-11(3)25-27(4)17(16)31-8-7-28(6-2)18(30)19(20,21)22/h5,9-10,32H,1,6-8H2,2-4H3.

What are the key properties of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide?

N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 580.29 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxyethyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 172572925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).