6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C26H27FN4O — CID 142223444

About 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142223444) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 142223444
• Molecular Formula: C26H27FN4O
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.22
• IUPAC Name: 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• SMILES: C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C26H27FN4O/c1-4-9-23(29-19(3)28-18(2)20-10-6-5-7-11-20)25-24(21-12-14-22(27)15-13-21)26(32)31-17-8-16-30(25)31/h4-7,9-15,18,28H,3,8,16-17H2,1-2H3/b9-4-,29-23+/t18-/m0/s1
• InChIKey: GTPIUVACIMVFBA-FOAZOJCKSA-N
• XLogP: 5.05
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The IUPAC name of 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142223444) is 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

What is the SMILES notation for 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The canonical SMILES for 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2)N[C@@H](C)c1ccccc1.

What is the InChIKey of 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The InChIKey is GTPIUVACIMVFBA-FOAZOJCKSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-4-9-23(29-19(3)28-18(2)20-10-6-5-7-11-20)25-24(21-12-14-22(27)15-13-21)26(32)31-17-8-16-30(25)31/h4-7,9-15,18,28H,3,8,16-17H2,1-2H3/b9-4-,29-23+/t18-/m0/s1.

What are the key properties of 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 430.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-7-[(E)-N-[1-[[(1S)-1-phenylethyl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142223444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).