7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one

C29H31F3N6O2 — CID 86679816

About 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one

7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86679816) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 86679816
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one
• SMILES: O=c1c2cnn(C3CCCCO3)c2c2ccc(-c3cccnc3N3CCN(C4CC4)CC3)cc2n1CC(F)(F)F
• InChI: InChI=1S/C29H31F3N6O2/c30-29(31,32)18-37-24-16-19(21-4-3-10-33-27(21)36-13-11-35(12-14-36)20-7-8-20)6-9-22(24)26-23(28(37)39)17-34-38(26)25-5-1-2-15-40-25/h3-4,6,9-10,16-17,20,25H,1-2,5,7-8,11-15,18H2
• InChIKey: GWSLQLRPLZWPEL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 68.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one (CID 86679816) is 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one is O=c1c2cnn(C3CCCCO3)c2c2ccc(-c3cccnc3N3CCN(C4CC4)CC3)cc2n1CC(F)(F)F.

What is the InChIKey of 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is GWSLQLRPLZWPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c30-29(31,32)18-37-24-16-19(21-4-3-10-33-27(21)36-13-11-35(12-14-36)20-7-8-20)6-9-22(24)26-23(28(37)39)17-34-38(26)25-5-1-2-15-40-25/h3-4,6,9-10,16-17,20,25H,1-2,5,7-8,11-15,18H2.

What are the key properties of 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one?

7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 552.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).