acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc

C44H31ClF6N10O4Zn — CID 161272389

About acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc

acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc (PubChem CID 161272389) has the molecular formula C44H31ClF6N10O4Zn and a molecular weight of 978.63 g/mol. Its IUPAC name is acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc.

Molecular Properties

• Compound Name: acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc
• PubChem CID: 161272389
• Molecular Formula: C44H31ClF6N10O4Zn
• Molecular Weight: 978.63 g/mol
• Exact Mass: 976.14
• IUPAC Name: acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc
• SMILES: CC(=O)O.OC(c1cnc2c(cnn2-c2ccccc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F.[Zn]
• InChI: InChI=1S/C21H13ClF3N5O.C21H14F3N5O.C2H4O2.Zn/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18;22-21(23,24)20(30,17-12-26-18-16(17)7-4-8-25-18)14-9-13-10-28-29(19(13)27-11-14)15-5-2-1-3-6-15;1-2(3)4;/h1-11,31H,(H,26,27);1-12,30H,(H,25,26);1H3,(H,3,4)
• InChIKey: QCJYEHXGUFJSLT-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 196.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.63
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc?

The IUPAC name of acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc (CID 161272389) is acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc.

What is the SMILES notation for acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc?

The canonical SMILES for acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc is CC(=O)O.OC(c1cnc2c(cnn2-c2ccccc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.OC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F.[Zn].

What is the InChIKey of acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc?

The InChIKey is QCJYEHXGUFJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O.C21H14F3N5O.C2H4O2.Zn/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18;22-21(23,24)20(30,17-12-26-18-16(17)7-4-8-25-18)14-9-13-10-28-29(19(13)27-11-14)15-5-2-1-3-6-15;1-2(3)4;/h1-11,31H,(H,26,27);1-12,30H,(H,25,26);1H3,(H,3,4);.

What are the key properties of acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc?

acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc has a molecular weight of 978.63 g/mol, XLogP of 8.93, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-(1-phenylpyrazolo[3,4-b]pyridin-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol;zinc is sourced from PubChem (CID 161272389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).