1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one

C44H48N14O3Si — CID 158156690

About 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one

1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 158156690) has the molecular formula C44H48N14O3Si and a molecular weight of 849.05 g/mol. Its IUPAC name is 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• PubChem CID: 158156690
• Molecular Formula: C44H48N14O3Si
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.38
• IUPAC Name: 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• SMILES: [C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4[nH]ccc34)cn2)CN(C(=O)CC)C1.[C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(C(=O)CC)C1
• InChI: InChI=1S/C25H31N7O2Si.C19H17N7O/c1-7-22(33)31-16-25(17-31,15-26-2)32-14-19(12-29-32)23-20-8-9-30(18-34-10-11-35(4,5)6)24(20)28-13-21(23)27-3;1-4-16(27)25-11-19(12-25,10-20-2)26-9-13(7-24-26)17-14-5-6-22-18(14)23-8-15(17)21-3/h8-9,12-14H,7,10-11,15-18H2,1,4-6H3;5-9H,4,10-12H2,1H3,(H,22,23)
• InChIKey: FVTUZDZESGSVOI-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 149.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one (CID 158156690) is 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one is [C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4[nH]ccc34)cn2)CN(C(=O)CC)C1.[C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(C(=O)CC)C1.

What is the InChIKey of 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

The InChIKey is FVTUZDZESGSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2Si.C19H17N7O/c1-7-22(33)31-16-25(17-31,15-26-2)32-14-19(12-29-32)23-20-8-9-30(18-34-10-11-35(4,5)6)24(20)28-13-21(23)27-3;1-4-16(27)25-11-19(12-25,10-20-2)26-9-13(7-24-26)17-14-5-6-22-18(14)23-8-15(17)21-3/h8-9,12-14H,7,10-11,15-18H2,1,4-6H3;5-9H,4,10-12H2,1H3,(H,22,23).

What are the key properties of 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one?

1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 849.05 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(isocyanomethyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 158156690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).