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

C52H48F6N10O6 — CID 165015148

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

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (PubChem CID 165015148) has the molecular formula C52H48F6N10O6 and a molecular weight of 1023.01 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165015148
• Molecular Formula: C52H48F6N10O6
• Molecular Weight: 1023.01 g/mol
• Exact Mass: 1022.37
• IUPAC Name: 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]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)n2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(O)c2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1C=O
• InChI: InChI=1S/C26H24F3N5O3.C20H19F3N2O2.C6H5N3O/c1-15(37-14-16-4-7-19(36-3)8-5-16)20-10-17(27)6-9-22(20)34-24(12-21(32-34)26(28)29)25(35)23-11-18(13-30)31-33(23)2;1-13(27-12-14-3-6-16(26-2)7-4-14)17-11-15(21)5-8-19(17)25-10-9-18(24-25)20(22)23;1-9-6(4-10)2-5(3-7)8-9/h4-12,15,25-26,35H,14H2,1-3H3;3-11,13,20H,12H2,1-2H3;2,4H,1H3/t15-,25?;13-;/m11./s1
• InChIKey: KHKLTECQSGJHDI-GDDWGMICSA-N
• XLogP: 10.26
• TPSA: 193.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.01
LogP ≤ 5	10.26
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 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (CID 165015148) is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

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

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

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

The InChIKey is KHKLTECQSGJHDI-GDDWGMICSA-N. The full InChI is InChI=1S/C26H24F3N5O3.C20H19F3N2O2.C6H5N3O/c1-15(37-14-16-4-7-19(36-3)8-5-16)20-10-17(27)6-9-22(20)34-24(12-21(32-34)26(28)29)25(35)23-11-18(13-30)31-33(23)2;1-13(27-12-14-3-6-16(26-2)7-4-14)17-11-15(21)5-8-19(17)25-10-9-18(24-25)20(22)23;1-9-6(4-10)2-5(3-7)8-9/h4-12,15,25-26,35H,14H2,1-3H3;3-11,13,20H,12H2,1-2H3;2,4H,1H3/t15-,25?;13-;/m11./s1.

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

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile has a molecular weight of 1023.01 g/mol, XLogP of 10.26, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165015148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).