4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C30H29ClFN6OP — CID 4626503

About 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 4626503) has the molecular formula C30H29ClFN6OP and a molecular weight of 575.03 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

• Compound Name: 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• PubChem CID: 4626503
• Molecular Formula: C30H29ClFN6OP
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.18
• IUPAC Name: 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2
• InChI: InChI=1S/C30H29ClFN6OP/c1-21-28-30(37(34-21)22-9-3-2-4-10-22)33-29(24-11-5-7-13-26(24)32)38(23-15-16-23)40(28,36-17-19-39-20-18-36)35-27-14-8-6-12-25(27)31/h2-14,23H,15-20H2,1H3
• InChIKey: BKIZFXKDRZJNFU-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
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 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The IUPAC name of 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 4626503) is 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

What is the SMILES notation for 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The canonical SMILES for 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2.

What is the InChIKey of 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The InChIKey is BKIZFXKDRZJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN6OP/c1-21-28-30(37(34-21)22-9-3-2-4-10-22)33-29(24-11-5-7-13-26(24)32)38(23-15-16-23)40(28,36-17-19-39-20-18-36)35-27-14-8-6-12-25(27)31/h2-14,23H,15-20H2,1H3.

What are the key properties of 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 575.03 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 4626503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).