1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole

C32H21F12I3N8O2 — CID 164970395

About 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole

1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole (PubChem CID 164970395) has the molecular formula C32H21F12I3N8O2 and a molecular weight of 1158.26 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
• PubChem CID: 164970395
• Molecular Formula: C32H21F12I3N8O2
• Molecular Weight: 1158.26 g/mol
• Exact Mass: 1157.87
• IUPAC Name: 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
• SMILES: Fc1ccc(-n2nc(C(F)(F)F)cc2I)c(I)c1.O=Cc1cnn(CC(F)F)c1.OC(c1cnn(CC(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccc(F)cc1I
• InChI: InChI=1S/C16H11F6IN4O.C10H4F4I2N2.C6H6F2N2O/c17-9-1-2-11(10(23)3-9)27-12(4-13(25-27)16(20,21)22)15(28)8-5-24-26(6-8)7-14(18)19;11-5-1-2-7(6(15)3-5)18-9(16)4-8(17-18)10(12,13)14;7-6(8)3-10-2-5(4-11)1-9-10/h1-6,14-15,28H,7H2;1-4H;1-2,4,6H,3H2
• InChIKey: DAUBDFDXYMTQIB-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.26
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole?

The IUPAC name of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole (CID 164970395) is 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole.

What is the SMILES notation for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole?

The canonical SMILES for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole is Fc1ccc(-n2nc(C(F)(F)F)cc2I)c(I)c1.O=Cc1cnn(CC(F)F)c1.OC(c1cnn(CC(F)F)c1)c1cc(C(F)(F)F)nn1-c1ccc(F)cc1I.

What is the InChIKey of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole?

The InChIKey is DAUBDFDXYMTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6IN4O.C10H4F4I2N2.C6H6F2N2O/c17-9-1-2-11(10(23)3-9)27-12(4-13(25-27)16(20,21)22)15(28)8-5-24-26(6-8)7-14(18)19;11-5-1-2-7(6(15)3-5)18-9(16)4-8(17-18)10(12,13)14;7-6(8)3-10-2-5(4-11)1-9-10/h1-6,14-15,28H,7H2;1-4H;1-2,4,6H,3H2.

What are the key properties of 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole?

1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole has a molecular weight of 1158.26 g/mol, XLogP of 9.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164970395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).