N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C23H21ClN5OPS — CID 2324494

About N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324494) has the molecular formula C23H21ClN5OPS and a molecular weight of 481.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2324494
• Molecular Formula: C23H21ClN5OPS
• Molecular Weight: 481.95 g/mol
• Exact Mass: 481.09
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• SMILES: Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl
• InChI: InChI=1S/C23H21ClN5OPS/c1-15-11-12-17(14-19(15)24)27-31(30)21-16(2)26-29(18-8-5-4-6-9-18)23(21)25-22(28(31)3)20-10-7-13-32-20/h4-14H,1-3H3,(H,27,30)
• InChIKey: CGXRFCXKCWKMKR-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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 N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324494) is N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The InChIKey is CGXRFCXKCWKMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN5OPS/c1-15-11-12-17(14-19(15)24)27-31(30)21-16(2)26-29(18-8-5-4-6-9-18)23(21)25-22(28(31)3)20-10-7-13-32-20/h4-14H,1-3H3,(H,27,30).

What are the key properties of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 481.95 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).