2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C24H27FN5PS — CID 2323951

About 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323951) has the molecular formula C24H27FN5PS and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2323951
• Molecular Formula: C24H27FN5PS
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.17
• IUPAC Name: 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• SMILES: CCN(CC)P1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C1CC1
• InChI: InChI=1S/C24H27FN5PS/c1-4-28(5-2)31(32)22-17(3)27-29(18-11-7-6-8-12-18)24(22)26-23(30(31)19-15-16-19)20-13-9-10-14-21(20)25/h6-14,19H,4-5,15-16H2,1-3H3
• InChIKey: IIOQNJHTFMXOCB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 36.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323951) is 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

What is the SMILES notation for 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The canonical SMILES for 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is CCN(CC)P1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C1CC1.

What is the InChIKey of 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The InChIKey is IIOQNJHTFMXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN5PS/c1-4-28(5-2)31(32)22-17(3)27-29(18-11-7-6-8-12-18)24(22)26-23(30(31)19-15-16-19)20-13-9-10-14-21(20)25/h6-14,19H,4-5,15-16H2,1-3H3.

What are the key properties of 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 467.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N,N-diethyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).