(3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C23H27N4O3P3 — CID 170052467

About (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

(3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 170052467) has the molecular formula C23H27N4O3P3 and a molecular weight of 500.42 g/mol. Its IUPAC name is (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 170052467
• Molecular Formula: C23H27N4O3P3
• Molecular Weight: 500.42 g/mol
• Exact Mass: 500.13
• IUPAC Name: (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
• SMILES: C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(C)(P)P)c2)n(-c2cccc(P)c2)n1
• InChI: InChI=1S/C23H27N4O3P3/c1-13-18(12-24-21(13)28)22(29)25-20-11-19(27(26-20)15-6-4-8-17(31)10-15)14-5-3-7-16(9-14)30-23(2,32)33/h3-11,13,18H,12,31-33H2,1-2H3,(H,24,28)(H,25,26,29)/t13-,18+/m1/s1
• InChIKey: COCGAMVGCZWMME-ACJLOTCBSA-N
• XLogP: 3.16
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 170052467) is (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(C)(P)P)c2)n(-c2cccc(P)c2)n1.

What is the InChIKey of (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?

The InChIKey is COCGAMVGCZWMME-ACJLOTCBSA-N. The full InChI is InChI=1S/C23H27N4O3P3/c1-13-18(12-24-21(13)28)22(29)25-20-11-19(27(26-20)15-6-4-8-17(31)10-15)14-5-3-7-16(9-14)30-23(2,32)33/h3-11,13,18H,12,31-33H2,1-2H3,(H,24,28)(H,25,26,29)/t13-,18+/m1/s1.

What are the key properties of (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?

(3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170052467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).