(E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile

C24H21ClN5O2PS — CID 2324448

About (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile (PubChem CID 2324448) has the molecular formula C24H21ClN5O2PS and a molecular weight of 509.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
• PubChem CID: 2324448
• Molecular Formula: C24H21ClN5O2PS
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.08
• IUPAC Name: (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(/C(C#N)=C/c1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C24H21ClN5O2PS/c1-17-22-23(30(28-17)21-5-3-2-4-6-21)27-24(32-33(22,34)29-11-13-31-14-12-29)19(16-26)15-18-7-9-20(25)10-8-18/h2-10,15H,11-14H2,1H3/b19-15+
• InChIKey: QNAZZFTYHTZWKR-XDJHFCHBSA-N
• XLogP: 4.77
• TPSA: 75.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile (CID 2324448) is (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(/C(C#N)=C/c1ccc(Cl)cc1)=N2.

What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?

The InChIKey is QNAZZFTYHTZWKR-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H21ClN5O2PS/c1-17-22-23(30(28-17)21-5-3-2-4-6-21)27-24(32-33(22,34)29-11-13-31-14-12-29)19(16-26)15-18-7-9-20(25)10-8-18/h2-10,15H,11-14H2,1H3/b19-15+.

What are the key properties of (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?

(E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile has a molecular weight of 509.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 2324448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).