5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C33H26F2N6O2 — CID 84583221

About 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 84583221) has the molecular formula C33H26F2N6O2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 84583221
• Molecular Formula: C33H26F2N6O2
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.21
• IUPAC Name: 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
• InChI: InChI=1S/C33H26F2N6O2/c34-24-13-9-21(10-14-24)17-23-5-4-8-27-30(23)38-41(31(27)22-11-15-25(35)16-12-22)29(42)19-39-20-36-32-28(33(39)43)18-37-40(32)26-6-2-1-3-7-26/h1-3,6-7,9-18,20,27,31H,4-5,8,19H2/b23-17-
• InChIKey: CJARFOLVKOWQFC-QJOMJCCJSA-N
• XLogP: 5.68
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 84583221) is 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.

What is the InChIKey of 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is CJARFOLVKOWQFC-QJOMJCCJSA-N. The full InChI is InChI=1S/C33H26F2N6O2/c34-24-13-9-21(10-14-24)17-23-5-4-8-27-30(23)38-41(31(27)22-11-15-25(35)16-12-22)29(42)19-39-20-36-32-28(33(39)43)18-37-40(32)26-6-2-1-3-7-26/h1-3,6-7,9-18,20,27,31H,4-5,8,19H2/b23-17-.

What are the key properties of 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?

5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 576.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 84583221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).