N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C24H34IN6O3P — CID 164879988

About N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 164879988) has the molecular formula C24H34IN6O3P and a molecular weight of 612.45 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• PubChem CID: 164879988
• Molecular Formula: C24H34IN6O3P
• Molecular Weight: 612.45 g/mol
• Exact Mass: 612.15
• IUPAC Name: N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• SMILES: Cc1cc(CC(=O)Nc2cc(C3CCC(Oc4cnn(PI)c4C(C)C)C3)nn2C(C)(C)C)on1
• InChI: InChI=1S/C24H34IN6O3P/c1-14(2)23-20(13-26-31(23)35-25)33-17-8-7-16(10-17)19-12-21(30(28-19)24(4,5)6)27-22(32)11-18-9-15(3)29-34-18/h9,12-14,16-17,35H,7-8,10-11H2,1-6H3,(H,27,32)
• InChIKey: ZXXRJOKNBLLQAM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The IUPAC name of N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 164879988) is N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

What is the SMILES notation for N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The canonical SMILES for N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)Nc2cc(C3CCC(Oc4cnn(PI)c4C(C)C)C3)nn2C(C)(C)C)on1.

What is the InChIKey of N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

The InChIKey is ZXXRJOKNBLLQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34IN6O3P/c1-14(2)23-20(13-26-31(23)35-25)33-17-8-7-16(10-17)19-12-21(30(28-19)24(4,5)6)27-22(32)11-18-9-15(3)29-34-18/h9,12-14,16-17,35H,7-8,10-11H2,1-6H3,(H,27,32).

What are the key properties of N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?

N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 612.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-3-[3-(1-iodophosphanyl-5-propan-2-ylpyrazol-4-yl)oxycyclopentyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 164879988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).