3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole

C52H53F6IN8O6 — CID 165061452

About 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole (PubChem CID 165061452) has the molecular formula C52H53F6IN8O6 and a molecular weight of 1126.94 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole
• PubChem CID: 165061452
• Molecular Formula: C52H53F6IN8O6
• Molecular Weight: 1126.94 g/mol
• Exact Mass: 1126.30
• IUPAC Name: 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole
• SMILES: CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.CCn1cc(I)c(OC)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O
• InChI: InChI=1S/C26H27F3N4O3.C20H17F3N2O2.C6H9IN2O/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17;1-13(27-12-14-5-3-2-4-6-14)17-9-15(21)7-8-19(17)25-16(11-26)10-18(24-25)20(22)23;1-3-9-4-5(7)6(8-9)10-2/h5-14,16,24-25,34H,4,15H2,1-3H3;2-11,13,20H,12H2,1H3;4H,3H2,1-2H3/t16-,24?;13-;/m11./s1
• InChIKey: RGUQNKOPKNUYAW-HIFWRDFRSA-N
• XLogP: 12.09
• TPSA: 145.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.94
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole?

The IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole (CID 165061452) is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole.

What is the SMILES notation for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole?

The canonical SMILES for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole is CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)c(OC)n1.CCn1cc(I)c(OC)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O.

What is the InChIKey of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole?

The InChIKey is RGUQNKOPKNUYAW-HIFWRDFRSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C20H17F3N2O2.C6H9IN2O/c1-4-32-14-20(26(31-32)35-3)24(34)23-13-21(25(28)29)30-33(23)22-11-10-18(27)12-19(22)16(2)36-15-17-8-6-5-7-9-17;1-13(27-12-14-5-3-2-4-6-14)17-9-15(21)7-8-19(17)25-16(11-26)10-18(24-25)20(22)23;1-3-9-4-5(7)6(8-9)10-2/h5-14,16,24-25,34H,4,15H2,1-3H3;2-11,13,20H,12H2,1H3;4H,3H2,1-2H3/t16-,24?;13-;/m11./s1.

What are the key properties of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole?

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole has a molecular weight of 1126.94 g/mol, XLogP of 12.09, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethyl-3-methoxypyrazol-4-yl)methanol;1-ethyl-4-iodo-3-methoxypyrazole is sourced from PubChem (CID 165061452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).