4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C31H30F3N6OP — CID 4076036

About 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 4076036) has the molecular formula C31H30F3N6OP and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• PubChem CID: 4076036
• Molecular Formula: C31H30F3N6OP
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2
• InChI: InChI=1S/C31H30F3N6OP/c1-22-28-30(39(36-22)24-12-6-3-7-13-24)35-29(23-10-4-2-5-11-23)40(25-16-17-25)42(28,38-18-20-41-21-19-38)37-27-15-9-8-14-26(27)31(32,33)34/h2-15,25H,16-21H2,1H3
• InChIKey: VTZHIOWEIUOVII-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	7.08
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-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The IUPAC name of 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 4076036) is 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

What is the SMILES notation for 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The canonical SMILES for 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CCOCC1)N(C1CC1)C(c1ccccc1)=N2.

What is the InChIKey of 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The InChIKey is VTZHIOWEIUOVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N6OP/c1-22-28-30(39(36-22)24-12-6-3-7-13-24)35-29(23-10-4-2-5-11-23)40(25-16-17-25)42(28,38-18-20-41-21-19-38)37-27-15-9-8-14-26(27)31(32,33)34/h2-15,25H,16-21H2,1H3.

What are the key properties of 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 590.59 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-7-methyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 4076036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).