1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile

C52H46F8N10O6 — CID 165073313

About 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile

1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (PubChem CID 165073313) has the molecular formula C52H46F8N10O6 and a molecular weight of 1058.99 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165073313
• Molecular Formula: C52H46F8N10O6
• Molecular Weight: 1058.99 g/mol
• Exact Mass: 1058.35
• IUPAC Name: 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1C=O
• InChI: InChI=1S/C26H23F4N5O3.C20H18F4N2O2.C6H5N3O/c1-15(38-14-16-4-7-19(37-3)8-5-16)20-10-17(27)6-9-21(20)35-23(12-24(33-35)26(28,29)30)25(36)22-11-18(13-31)32-34(22)2;1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;1-9-6(4-10)2-5(3-7)8-9/h4-12,15,25,36H,14H2,1-3H3;3-11,13H,12H2,1-2H3;2,4H,1H3/t15-,25?;13-;/m11./s1
• InChIKey: TWTNQGLGNWKPIC-GDDWGMICSA-N
• XLogP: 10.42
• TPSA: 193.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.99
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (CID 165073313) is 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1C=O.

What is the InChIKey of 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The InChIKey is TWTNQGLGNWKPIC-GDDWGMICSA-N. The full InChI is InChI=1S/C26H23F4N5O3.C20H18F4N2O2.C6H5N3O/c1-15(38-14-16-4-7-19(37-3)8-5-16)20-10-17(27)6-9-21(20)35-23(12-24(33-35)26(28,29)30)25(36)22-11-18(13-31)32-34(22)2;1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;1-9-6(4-10)2-5(3-7)8-9/h4-12,15,25,36H,14H2,1-3H3;3-11,13H,12H2,1-2H3;2,4H,1H3/t15-,25?;13-;/m11./s1.

What are the key properties of 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile has a molecular weight of 1058.99 g/mol, XLogP of 10.42, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165073313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).